Information card for entry 7202906

Structure parameters

• Formula: C7 H16 B9 Co
• Calculated formula: C7 H16 B9 Co
• SMILES: [CH]1234[CH]567[BH]893[BH]3%102[BH]2%111[BH]1%12%13[BH]%145([BH]569[BH]68%10[BH]321[BH]%12%1456)[Co]123547%11%13[cH]4[cH]5[cH]3[cH]2[cH]14
• Title of publication: Polymorphism and phase transformations in cobaltacarborane molecular crystals
• Authors of publication: Planas, José Giner; Viñas, Clara; Teixidor, Francesc; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 888
• a: 7.0693 ± 0.0002 Å
• b: 9.4904 ± 0.0003 Å
• c: 17.7697 ± 0.0004 Å
• α: 90°
• β: 90.844 ± 0.002°
• γ: 90°
• Cell volume: 1192.05 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No