Information card for entry 2227218

Structure parameters

• Chemical name: Aqua(9,10-dioxoanthracene-1,5-disulfonato-κ<i>O</i>^1^)bis(1,10- phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)
• Formula: C38 H24 N4 Ni O9 S2
• Calculated formula: C38 H24 N4 Ni O9 S2
• SMILES: [Ni]12(OS(=O)(=O)c3c4C(=O)c5c(C(=O)c4ccc3)c(S(=O)(=O)[O-])ccc5)([OH2])([n]3c4c(ccc3)ccc3ccc[n]1c43)[n]1c3c(ccc1)ccc1ccc[n]2c31
• Title of publication: Aqua(9,10-dioxoanthracene-1,5-disulfonato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)
• Authors of publication: Cao, Ying-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1188
• a: 8.8784 ± 0.0019 Å
• b: 12.802 ± 0.003 Å
• c: 14.723 ± 0.003 Å
• α: 98.016 ± 0.003°
• β: 100.52 ± 0.003°
• γ: 91.38 ± 0.002°
• Cell volume: 1627.1 ± 0.6 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: 0.0582
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1043
• 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