Information card for entry 1519765

Structure parameters

• Formula: C56 H48 N8 Ni O4 P2 S4
• Calculated formula: C56 H48 N8 Ni O4 P2 S4
• SMILES: [Ni]12(SP(=S)(OC)c3ccc(OC)cc3)(SP(=S)(OC)c3ccc(OC)cc3)([n]3nc(c(nc3c3[n]2cccc3)c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1nc(c(n2)c1ccccc1)c1ccccc1
• Title of publication: C56H48N8Ni1O4P2S4
• Authors of publication: Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2006
• Pages of publication: 243
• a: 9.2767 ± 0.0011 Å
• b: 10.467 ± 0.002 Å
• c: 15.0969 ± 0.0013 Å
• α: 79.283 ± 0.013°
• β: 84.701 ± 0.008°
• γ: 65.476 ± 0.016°
• Cell volume: 1310.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No