Information card for entry 7233139

Structure parameters

• Formula: C12 H31 B10 N3
• Calculated formula: C12 H31 B10 N3
• SMILES: [N]12(CCC(CC1)(CC2)CCCCC)[B]123[BH]456[BH]789[B]%10%11([BH]%1247[BH]47%10[BH]%108%11[BH]27([BH]15%124)[BH]369%10)[N]#N
• Title of publication: [closo-B10H10]2- as a structural element for quadrupolar liquid crystals: a new class of liquid crystalline NLO chromophores
• Authors of publication: Aleksandra Jankowiak; Andrzej Balinski; James E. Harvey; Kristein Mason; Adam Januszko; Piotr Kaszynski; Victor G. Young, Jr; Andre Persoons
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 1144 - 1159
• a: 11.1832 ± 0.0007 Å
• b: 11.4422 ± 0.0007 Å
• c: 16.2022 ± 0.001 Å
• α: 90°
• β: 109.272 ± 0.001°
• γ: 90°
• Cell volume: 1957.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections: 0.1444
• Weighted residual factors for significantly intense reflections: 0.1296
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No