Information card for entry 4320673

Structure parameters

• Formula: C54 H50 B2 Co N12
• Calculated formula: C54 H50 B2 Co N12
• SMILES: [Co]1234([n]5n(ccc5c5c6ccccc6ccc5)[BH](n5[n]1c(cc5)c1c5ccccc5ccc1)n1[n]2c(cc1)c1c2ccccc2ccc1)[n]1n(c(cc1C)C)[BH](n1[n]3c(C)cc1C)n1[n]4c(C)cc1C
• Title of publication: Hydrotris[3-(1-naphthylpyrazol-1-yl)]borate and Hydrotris[3-(2-naphthylpyrazol-1-yl)]borate: Two Novel Homoscorpionate Ligands of Varying Coordination Behavior
• Authors of publication: A. L. Rheingold; L. M. Liable-Sands; S. Trofimenko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6509 - 6513
• a: 10.7538 ± 0.0003 Å
• b: 16.6928 ± 0.0004 Å
• c: 28.8725 ± 0.0008 Å
• α: 90°
• β: 97.7491 ± 0.0012°
• γ: 90°
• Cell volume: 5135.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No