Information card for entry 7246900

Structure parameters

• Formula: C46 H110 B18 Br2 N10
• Calculated formula: C46 H110 B18 Br2 N10
• 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: 9.0602 ± 0.0001 Å
• b: 16.8803 ± 0.0001 Å
• c: 22.9672 ± 0.0002 Å
• α: 104.577 ± 0.005°
• β: 92.623 ± 0.004°
• γ: 90.179 ± 0.005°
• Cell volume: 3395.56 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No