Information card for entry 7229885

Structure parameters

• Formula: C29 H35 B N2 O6
• Calculated formula: C29 H35 B N2 O6
• SMILES: [NH+]12CCCC[C@H]1[C@H]1C[C@@H](C2)[C@@H]2N(C1)CCCC2.O=C1O[B]2(Oc3c1cccc3)OC(=O)c1c(O2)cccc1
• 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: 11.5542 ± 0.0004 Å
• b: 18.7836 ± 0.0005 Å
• c: 11.981 ± 0.0004 Å
• α: 90°
• β: 95.04 ± 0.003°
• γ: 90°
• Cell volume: 2590.18 ± 0.14 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No