Information card for entry 4341537

Structure parameters

• Chemical name: 3,3'-commo-bis(6-(3'-(1''-pyrenyl)-1'-pentyl)-1,2-dicarba- closo-dodecaboranyl) nickel(IV)
• Formula: C46 H58 B18 Ni
• Calculated formula: C46 H58 B18 Ni
• Title of publication: Direct Observation of Bis(dicarbollyl)nickel Conformers in Solution by Fluorescence Spectroscopy: An Approach to Redox-Controlled Metallacarborane Molecular Motors.
• Authors of publication: Safronov, Alexander V.; Shlyakhtina, Natalia I.; Everett, Thomas A.; VanGordon, Monika R.; Sevryugina, Yulia V.; Jalisatgi, Satish S.; Hawthorne, M. Frederick
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10045 - 10053
• a: 21.6452 ± 0.0007 Å
• b: 11.2557 ± 0.0004 Å
• c: 19.6863 ± 0.0006 Å
• α: 90°
• β: 107.216 ± 0.002°
• γ: 90°
• Cell volume: 4581.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1501
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2386
• Weighted residual factors for all reflections included in the refinement: 0.2856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No