Information card for entry 4317750

Structure parameters

• Formula: C51 H44 B Co N9 S
• Calculated formula: C51 H44 B Co N9 S
• SMILES: [Co]123([N](Cc4[n]1c1c([nH]4)cccc1)(Cc1[n]2c2c([nH]1)cccc2)Cc1[n]3c2c([nH]1)cccc2)N=C=S.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• 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: 13.3043 ± 0.0002 Å
• b: 13.8019 ± 0.0002 Å
• c: 14.1322 ± 0.0002 Å
• α: 63.667 ± 0.001°
• β: 68.059 ± 0.001°
• γ: 81.896 ± 0.001°
• Cell volume: 2156.32 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.458
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No