Information card for entry 4313029

Structure parameters

• Formula: C58.75 H52 B2 Co N12
• Calculated formula: C57 H50 B2 Co N12
• SMILES: [Co]1234([n]5n([BH](n6[n]1ccc6)n1[n]2ccc1)ccc5)[n]1n([BH](n2[n]3c(c(c2)c2ccccc2)Cc2ccccc2)n2[n]4c(c(c2)c2ccccc2)Cc2ccccc2)cc(c1Cc1ccccc1)c1ccccc1
• Title of publication: The Effect of a 3-Benzyl Group on the Coordination Chemistry of Homoscorpionate Ligands
• Authors of publication: Arnold L. Rheingold; Lev. N. Zakharov; Swiatoslaw Trofimenko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 827 - 833
• a: 10.4113 ± 0.0008 Å
• b: 11.7946 ± 0.0009 Å
• c: 45.028 ± 0.003 Å
• α: 97.254 ± 0.001°
• β: 92.009 ± 0.002°
• γ: 105.46 ± 0.001°
• Cell volume: 5272.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No