Information card for entry 7229884

Structure parameters

• Formula: C43 H42 B2 Cl4 N2 O13
• Calculated formula: C43 H42 B2 Cl4 N2 O13
• SMILES: [B]12(OC(=O)c3c(O1)ccc(Cl)c3)OC(=O)c1c(O2)ccc(Cl)c1.[B]12(OC(=O)c3c(O1)ccc(Cl)c3)OC(=O)c1c(O2)ccc(Cl)c1.[NH+]12CCCC[C@@H]1[C@H]1C[C@@H](C2)[C@H]2[NH+](C1)CCCC2.O
• Title of publication: Isolation and enantiostability of the B-chiral bis(salicylato)borate anions [BR(Sal)2] and [BS(Sal)2]
• Authors of publication: Wong, Lawrence W.-Y.; Au Yeung, Alex S.-F.; Tam, Gemma S.-S.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Sheong, Fu Kit; Lin, Zhenyang; Williams, Ian D.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1451
• a: 12.1841 ± 0.0004 Å
• b: 10.7394 ± 0.0003 Å
• c: 16.5166 ± 0.0007 Å
• α: 90°
• β: 98.35 ± 0.003°
• γ: 90°
• Cell volume: 2138.29 ± 0.13 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No