Information card for entry 7246897

Structure parameters

• Formula: C3 H15 B9 S
• Calculated formula: C3 H15 B9 S
• SMILES: [S]([C]123[BH]456[BH]781[BH]192[BH]234[BH]349[BH]981[BH]157[BH]623[BH]491)(C)C
• 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: 6.4442 ± 0.0005 Å
• b: 8.1244 ± 0.0007 Å
• c: 10.6645 ± 0.0008 Å
• α: 85.078 ± 0.005°
• β: 82.012 ± 0.005°
• γ: 74.701 ± 0.003°
• Cell volume: 532.62 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.288
• Weighted residual factors for all reflections included in the refinement: 0.3007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No