Information card for entry 7044034

Structure parameters

• Chemical name: Boron difluoride complex of 5-(octyloxy)-2-(6-(dodecyloxy)benzo[d]oxazol-2-yl)phenol
• Formula: C33 H48 B F2 N O4
• Calculated formula: C33 H48 B F2 N O4
• SMILES: [B]1(F)(F)Oc2c(c3oc4c([n]13)ccc(OCCCCCCCCCCCC)c4)ccc(OCCCCCCCC)c2
• Title of publication: Fluorescent mesogenic boron difluoride complexes derived from heterocyclic benzoxazoles
• Authors of publication: Lai, Chung K.; Chen, Ya-Wen; Lee, Gene-Hsiang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.2442 ± 0.0002 Å
• b: 10.5297 ± 0.0003 Å
• c: 36.7654 ± 0.001 Å
• α: 82.5934 ± 0.001°
• β: 87.0204 ± 0.0009°
• γ: 89.6139 ± 0.001°
• Cell volume: 3160.66 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1385
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2831
• Weighted residual factors for all reflections included in the refinement: 0.3079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No