Information card for entry 7246898

Structure parameters

• Formula: C7 H16 B9 Cl2 N
• Calculated formula: C7 H16 B9 Cl2 N
• 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: 9.9849 ± 0.0002 Å
• b: 14.325 ± 0.0003 Å
• c: 10.8831 ± 0.0002 Å
• α: 90°
• β: 102.415 ± 0.001°
• γ: 90°
• Cell volume: 1520.25 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No