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Crystal structure of hexa ­ aqua ­ nickel(II) bis ­ {5-bromo-7-[(2-hy ­ droxy ­ eth ­ yl)amino]-1-methyl-6-oxido ­ quinolin-1-ium-3-sulfonate} monohydrate

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ABSTRACT

Qaoqao: The asymmetric unit of the title compound, [Ni(H2O)6](C12H12BrN2O5S)2·H2O, contains a half hexa­aqua­nickel(II) complex cation with the NiII ion lying on an inversion center, one 5-bromo-7-[(2-hy­droxy­eth­yl)amino]-1-methyl-6-oxido­quinolin-1-ium-3-sulfonate () anion and a half lattice water mol­ecule on a twofold rotation axis. In the crystal, anions are stacked in a column along the c axis by π–π stacking inter­actions [centroid–centroid distances 3.5922 (10)–3.7223 (11) Å]. The columns are inter­linked by hexa­aqua­nickel(II) cations through O—H⋯O and N—H⋯O hydrogen bonds.

No MeSH data available.


The structures of the mol­ecular components in the title compound with ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x + , −y + , −z + 1.]
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fig1: The structures of the mol­ecular components in the title compound with ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x + , −y + , −z + 1.]

Mentions: The structure determination shows that NiII is not complexed directly with QAO, but is present as a hexa­aqua complex, [Ni(H2O)6]2+, located about an inversion center (Fig. 1 ▸). The 6-hy­droxy group as well as the 3-sulfonic acid group of QAO are deprotonated. The substituent atom Br16 deviates most [0.125 (1) Å] from the best plane through the quinoline ring system (r.m.s. deviation = 0.009 Å). The 2-hy­droxy­ethyl­amino substituent shows a +sc conformation [torsion angle N18—C19—C20—O21 = 57.0 (2)°].


Crystal structure of hexa ­ aqua ­ nickel(II) bis ­ {5-bromo-7-[(2-hy ­ droxy ­ eth ­ yl)amino]-1-methyl-6-oxido ­ quinolin-1-ium-3-sulfonate} monohydrate
The structures of the mol­ecular components in the title compound with ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x + , −y + , −z + 1.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5120697&req=5

fig1: The structures of the mol­ecular components in the title compound with ellipsoids drawn at the 50% probability level. [Symmetry code: (i) −x + , −y + , −z + 1.]
Mentions: The structure determination shows that NiII is not complexed directly with QAO, but is present as a hexa­aqua complex, [Ni(H2O)6]2+, located about an inversion center (Fig. 1 ▸). The 6-hy­droxy group as well as the 3-sulfonic acid group of QAO are deprotonated. The substituent atom Br16 deviates most [0.125 (1) Å] from the best plane through the quinoline ring system (r.m.s. deviation = 0.009 Å). The 2-hy­droxy­ethyl­amino substituent shows a +sc conformation [torsion angle N18—C19—C20—O21 = 57.0 (2)°].

View Article: PubMed Central - HTML - PubMed

ABSTRACT

Qaoqao: The asymmetric unit of the title compound, [Ni(H2O)6](C12H12BrN2O5S)2·H2O, contains a half hexa­aqua­nickel(II) complex cation with the NiII ion lying on an inversion center, one 5-bromo-7-[(2-hy­droxy­eth­yl)amino]-1-methyl-6-oxido­quinolin-1-ium-3-sulfonate () anion and a half lattice water mol­ecule on a twofold rotation axis. In the crystal, anions are stacked in a column along the c axis by π–π stacking inter­actions [centroid–centroid distances 3.5922 (10)–3.7223 (11) Å]. The columns are inter­linked by hexa­aqua­nickel(II) cations through O—H⋯O and N—H⋯O hydrogen bonds.

No MeSH data available.