Information card for entry 1519731

Structure parameters

• Formula: C97 H38 O5
• Calculated formula: C97 H38 O5
• Title of publication: C24H29N5NiO3S2
• Authors of publication: Smith, Paul D.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 906
• a: 20.4346 ± 0.0003 Å
• b: 31.7982 ± 0.0005 Å
• c: 17.2829 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11230.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No