Information card for entry 7203012

Structure parameters

• Formula: C27 H23 B Cl3 N O3
• Calculated formula: C27 H23 B Cl3 N O3
• SMILES: [B]12(Oc3ccc(cc3c3[n]2c(ccc3)c2cc(ccc2O1)C)C)c1ccc(OC)cc1.C(Cl)(Cl)Cl
• Title of publication: Polymorphs and a pseudo-polymorphs based on a luminescent boron-containing compound: structural diversity arising from conformational isomers and noncovalent interactions
• Authors of publication: Zhang, Hongyu; Zhang, Zuolun; Zhang, Jingying; Ye, Kaiqi; Gao, Hongze; Wang, Yue
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 951
• a: 9.802 ± 0.002 Å
• b: 22.74 ± 0.005 Å
• c: 11.474 ± 0.002 Å
• α: 90°
• β: 92.32 ± 0.03°
• γ: 90°
• Cell volume: 2555.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1889
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No