Information card for entry 1519744

Structure parameters

• Formula: C24 H29 N5 Ni O3 S2
• Calculated formula: C24 H29 N5 Ni O3 S2
• SMILES: C(=O)N(C)C.C1c2cc(C)cc(c2S[Ni]23[N]=1CCC[N]2=Cc1cc(C)cc(c1S3)/C=N/O)/C=N/O
• 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: 905
• a: 11.6146 ± 0.0002 Å
• b: 13.342 ± 0.0004 Å
• c: 16.3699 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2536.71 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No