Information card for entry 2240937

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>S</i>)-2,4,6-Tris(2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-yl)cyclotriboroxane
• Formula: C48 H75 B3 Cl6 O3
• Calculated formula: C48 H75 B3 Cl6 O3
• SMILES: [C@@]123C([C@@]1(CCCC([C@H]2[C@@H]([C@H](CC3)C)B1OB(OB(O1)[C@H]1[C@H]2[C@@]3(C([C@@]3(CCCC2(C)C)C)(Cl)Cl)CC[C@@H]1C)[C@H]1[C@H]2[C@@]3(C([C@@]3(CCCC2(C)C)C)(Cl)Cl)CC[C@@H]1C)(C)C)C)(Cl)Cl
• Title of publication: Crystal structure of (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>S</i>)-2,4,6-tris(2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-yl)cyclotriboroxane
• Authors of publication: Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Mazoir, Noureddine; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 941 - 943
• a: 8.824 ± 0.0002 Å
• b: 21.134 ± 0.0004 Å
• c: 26.662 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4972.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes