Information card for entry 4307510

Structure parameters

• Formula: C27 H34 Co N4 S
• Calculated formula: C27 H34 Co N4 S
• SMILES: Cc1c(c(c2C=c3c(c(c4C=c5c(c(c(C)[n]5[Co](n12)([n]34)N=C=S)CC)C)CC)CC)C)CC
• Title of publication: Cyanide-Promoted Demetalation of TrpyNiNCO: A Route to Sensitive Metallotripyrrins of CoII, FeII, and MnII
• Authors of publication: Martin Bröring; Serguei Prikhodovski; Carsten D. Brandt; Esther Cónsul Tejero; Silke Köhler; Clemens Pietzonka
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 917 - 925
• a: 10.972 ± 0.003 Å
• b: 11.257 ± 0.002 Å
• c: 20.908 ± 0.008 Å
• α: 90°
• β: 98.24 ± 0.04°
• γ: 90°
• Cell volume: 2555.7 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No