Information card for entry 7246899

Structure parameters

• Formula: C6 H14 B9 N
• Calculated formula: C6 H14 B9 N
• SMILES: [nH+]1c([C]234[BH]567[BH]892[BH]2%103[BH]345[BH]45%10[BH]%1092[BH]268[BH]734[BH]5%102)cccc1
• Title of publication: Substituent effects on the [1-closo-CB9H10]− anion geometry: experimental and DFT studies
• Authors of publication: Pietrzak, Anna; Carr, Michael J.; Kaszyński, Piotr
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 3790 - 3798
• a: 10.1476 ± 0.0004 Å
• b: 10.8518 ± 0.0005 Å
• c: 13.7392 ± 0.0006 Å
• α: 90°
• β: 130.476 ± 0.003°
• γ: 90°
• Cell volume: 1150.87 ± 0.1 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No