Information card for entry 7233140

Structure parameters

• Formula: C10 H28 B10 N2 S
• Calculated formula: C10 H28 B10 N2 S
• SMILES: [S]1([B]234[BH]567[BH]89%10[BH]%1125[BH]258[BH]83%11[BH]3%112[BH]468[BH]793[B]%105%11[N]#N)CCC(CC1)CCCCC
• 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: 10.7989 ± 0.0002 Å
• b: 21.0221 ± 0.0004 Å
• c: 17.132 ± 0.0004 Å
• α: 90 ± 0.001°
• β: 99.468 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 3836.25 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.104
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No