Information card for entry 4317650

Structure parameters

• Formula: C75 H97 B Co2 N8 O2 S2
• Calculated formula: C75 H97 B Co2 N8 O2 S2
• SMILES: [Co]12345[S]6[Co]789([S]1c1c%10C[N]5(CC[N]4(CC[N]3(Cc3c6c(cc(c3)C(C)(C)C)C[N]9(CC[N]8(CC[N]7(Cc1cc(c%10)C(C)(C)C)C)C)C)C)C)C)[O]=C(O2)/C=C/c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Carboxylate and Alkyl Carbonate Coordination at the Hydrophobic Binding Site of Redox-Active Dicobalt Amine Thiophenolate Complexes
• Authors of publication: Berthold Kersting; Gunther Steinfeld
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1140 - 1150
• a: 13.191 ± 0.003 Å
• b: 15.164 ± 0.003 Å
• c: 19.734 ± 0.004 Å
• α: 74.69 ± 0.03°
• β: 83.59 ± 0.03°
• γ: 78.59 ± 0.03°
• Cell volume: 3724.7 ± 1.5 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.2211
• Weighted residual factors for significantly intense reflections: 0.1927
• Goodness-of-fit parameter for all reflections: 0.764
• Goodness-of-fit parameter for significantly intense reflections: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No