Information card for entry 7246896

Structure parameters

• Formula: C H8 B9 I N2
• Calculated formula: C H8 B9 I N2
• SMILES: I[B]123[BH]456[BH]789[C]%10%11(=N#N)[BH]%1247[BH]47%10[BH]%108%11[BH]27([BH]15%124)[BH]369%10
• 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: 16.2967 ± 0.0005 Å
• b: 6.5799 ± 0.0003 Å
• c: 11.8991 ± 0.0005 Å
• α: 90°
• β: 126.545 ± 0.003°
• γ: 90°
• Cell volume: 1025.08 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No