Information card for entry 4317749

Structure parameters

• Formula: C31 H34 Co N10 O2 S
• Calculated formula: C31 H34 Co N10 O2 S
• SMILES: [Co]123([N](Cc4[n]1c1c([nH]4)cccc1)(Cc1[n]2c2c([nH]1)cccc2)Cc1n3c2c(n1)cccc2)N=C=S.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Modulating the Reduction Potential of Mononuclear Cobalt(II) Complexes via Selective Deprotonation of Tris[(2-benzimidazolyl)methyl]amine
• Authors of publication: Brian S. Hammes; Matthew T. Kieber-Emmons; Roger Sommer; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1351 - 1353
• a: 15.353 ± 0.0009 Å
• b: 11.0645 ± 0.0006 Å
• c: 19.1319 ± 0.001 Å
• α: 90°
• β: 105.675 ± 0.001°
• γ: 90°
• Cell volume: 3129.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No