Information card for entry 1519561

Structure parameters

• Formula: C21 H31 N4 Ni O6.5 S2
• Calculated formula: C21 H22 N4 Ni O6.5 S2
• SMILES: O.O.O.O.O.[Ni]123Sc4c(C=[N]2CCC[N]3=Cc2cc(cc(c2S1)/C=N/O)C)cc(cc4/C=N/O)C
• Title of publication: C21H31N4NiO6.50S2
• Authors of publication: Smith, Paul D.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 1215
• a: 8.2431 ± 0.0005 Å
• b: 17.0179 ± 0.0011 Å
• c: 19.4384 ± 0.0012 Å
• α: 74.385 ± 0.002°
• β: 83.143 ± 0.003°
• γ: 82.03 ± 0.004°
• Cell volume: 2591.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1022
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No