Information card for entry 2017498

Structure parameters

• Chemical name: diaqua[1-methyl-<i>N</i>-(9-methyl-9-azoniabicyclo[3.3.1]nonan-7-yl)indazole- 3-carboxamide]cobalt(II) tetrachloride dodecahydrate
• Formula: C36 H78 Cl4 Co N8 O16
• Calculated formula: C36 H78 Cl4 Co N8 O16
• SMILES: c12c(c3C(NC4C[C@@H]5[NH+]([C@@H](CCC5)C4)C)=[O][Co]4([n]3n1C)([n]1c(C(NC3C[C@H]5[NH+]([C@H](CCC5)C3)C)=[O]4)c3c(cccc3)n1C)([OH2])[OH2])cccc2.[Cl-].[Cl-].O.O.O.O.O.O.[Cl-].[Cl-].O.O.O.O.O.O
• Title of publication: Granisetron, an antiemetic drug, and its cobalt complex
• Authors of publication: Ravikumar, Krishnan; Sridhar, Balasubramanian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m35 - m39
• a: 9.6311 ± 0.0009 Å
• b: 9.9794 ± 0.0009 Å
• c: 16.0133 ± 0.0014 Å
• α: 92.611 ± 0.001°
• β: 103.449 ± 0.001°
• γ: 118.037 ± 0.001°
• Cell volume: 1299.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes