Information card for entry 2226706

Structure parameters

• Chemical name: Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato- κ^2^<i>O</i>,<i>O</i>')nickel(II) propane-1,3-diol solvate
• Formula: C27 H24 N4 Ni O6 S
• Calculated formula: C27 H24 N4 Ni O6 S
• SMILES: c1[n]2c3c(ccc4ccc[n](c34)[Ni]342(OS(=O)(=O)O3)[n]2cccc3ccc5ccc[n]4c5c23)cc1.OCCCO
• Title of publication: Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ^2^<i>O</i>,<i>O</i>')nickel(II) propane-1,3-diol solvate
• Authors of publication: Ni, Chao; Zhong, Kai-Long; Cui, Jiang-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m746 - m747
• a: 18.243 ± 0.004 Å
• b: 12.44 ± 0.003 Å
• c: 13.18 ± 0.003 Å
• α: 90°
• β: 121.58 ± 0.03°
• γ: 90°
• Cell volume: 2548.2 ± 1.3 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 6
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes