Information card for entry 2241802

Structure parameters

• Chemical name: Hexaaquanickel(II) bis{5-bromo-7-[(2-hydroxyethyl)amino]-1-methyl-6-oxidoquinoline-1-ium-3-sulfonate} monohydrate
• Formula: C24 H38 Br2 N4 Ni O17 S2
• Calculated formula: C24 H38 Br2 N4 Ni O17 S2
• SMILES: c1[n+](c2cc(NCCO)c(c(c2cc1S(=O)(=O)[O-])Br)[O-])C.[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.c1c(cc2c([n+]1C)cc(c(c2Br)[O-])NCCO)S(=O)(=O)[O-]
• Title of publication: Crystal structure of hexaaquanickel(II) bis{5-bromo-7-[(2-hydroxyethyl)amino]-1-methyl-6-oxidoquinolin-1-ium-3-sulfonate} monohydrate
• Authors of publication: Le Thi Hong, Hai; Nguyen Thi Ngoc, Vinh; Do Thi Van, Anh; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1242 - 1245
• a: 8.7315 ± 0.0004 Å
• b: 27.4581 ± 0.0013 Å
• c: 13.7943 ± 0.0006 Å
• α: 90°
• β: 94.061 ± 0.004°
• γ: 90°
• Cell volume: 3298.9 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes