Information card for entry 4510622

Structure parameters

• Common name: anti-1d:2H20
• Formula: C22 H30 B10 N2 O4
• Calculated formula: C22 H30 B10 N2 O4
• SMILES: O.O.[C]1234([C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)[C@H](O)c1ccc2ccccc2n1)[C@H](O)c1ccc2ccccc2n1.O.O.[C]1234([C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)[C@@H](O)c1ccc2ccccc2n1)[C@@H](O)c1ccc2ccccc2n1
• Title of publication: Synthesis and Crystallographic Studies of Disubstituted Carboranyl Alcohol Derivatives: Prevailing Chiral Recognition?
• Authors of publication: Di Salvo, Florencia; Paterakis, Christos; Tsang, Min Ying; García, Yolanda; Viñas, Clara; Teixidor, Francesc; Giner Planas, José; Light, Mark E.; Hursthouse, Michael B.; Choquesillo-Lazarte, Duane
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1473
• a: 6.8505 ± 0.0002 Å
• b: 22.9746 ± 0.0008 Å
• c: 15.8013 ± 0.0006 Å
• α: 90°
• β: 93.117 ± 0.002°
• γ: 90°
• Cell volume: 2483.25 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No