Information card for entry 1502667

Structure parameters

• Formula: C18 H26 B10 O
• Calculated formula: C18 H26 B10 O
• SMILES: Oc1ccc(C(=C(c2ccccc2)\CC)\[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%152([BH]2%164[BH]436[BH]37%10[BH]69%13[BH]%12%152[BH]%16436)[CH]58%11%14)cc1
• Title of publication: Preparation and evaluation of carborane analogues of tamoxifen.
• Authors of publication: Beer, Michael L.; Lemon, Jennifer; Valliant, John F.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2010
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 8012 - 8020
• a: 17.7571 ± 0.0009 Å
• b: 6.5335 ± 0.0004 Å
• c: 18.0351 ± 0.0012 Å
• α: 90°
• β: 95.656 ± 0.003°
• γ: 90°
• Cell volume: 2082.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No