Information card for entry 7011419

Structure parameters

• Formula: C62 H44 Cl Co5 N22 O4 S2
• Calculated formula: C62 H44 Cl Co5 N22 O4 S2
• SMILES: [Co]1234([Co]5678[Co]9%10%11%12[Co]%13%14%15%16[Co]([n]%17c(N%13c%13[n]9c(N5c5[n]1cccc5)ccc%13)cccc%17)([n]1c(N%14c5[n]%10c(N6c6[n]2cccc6)ccc5)cccc1)([n]1c(N%15c2[n]%11c(N7c5[n]3cccc5)ccc2)cccc1)([n]1c(N%16c2[n]%12c(N8c3[n]4cccc3)ccc2)cccc1)N=C=S)N=C=S.Cl(=O)(=O)(=O)[O-]
• Title of publication: Linear pentacobalt complexes: synthesis, structures, and physical properties of neutral and one-electron oxidation compounds
• Authors of publication: Yeh, Chen-Yu; Chou, Chung-Hsien; Pan, Kun-Chih; Wang, Chih-Chieh; Lee, Gene-Hsiang; Su, Y. Oliver; Peng, Shie-Ming
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 2670
• a: 17.6284 ± 0.0003 Å
• b: 17.1624 ± 0.0003 Å
• c: 40.0873 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12128.2 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No