Information card for entry 8102692

Structure parameters

• Common name: diaqua-(1,10-phenanthroline)ni ckel(II)methanedisulfonate
• Chemical name: diaqua-(1,10-phenanthroline)nickel(II)methanedisulfonate
• Formula: C13 H14 N2 Ni O8 S2
• Calculated formula: C13 H14 N2 Ni O8 S2
• SMILES: [Ni]12(OS(=O)(=O)CS(=O)(=O)O1)([OH2])([OH2])[n]1c3c4c(ccc[n]24)ccc3ccc1
• Title of publication: Crystal structure of diaqua(1,10-phenanthroline)nickel(II) methanedisulfonate, Ni(H2O)2(C12H8N2)[CH2(SO3)2]
• Authors of publication: Wei-Qiu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 329
• a: 7.6399 ± 0.0003 Å
• b: 9.5157 ± 0.0004 Å
• c: 11.9884 ± 0.0006 Å
• α: 85.227 ± 0.004°
• β: 78.052 ± 0.004°
• γ: 87.5 ± 0.003°
• Cell volume: 849.4 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No