Information card for entry 1542839

Structure parameters

• Formula: C23 H27 B F2 O2
• Calculated formula: C23 H27 B F2 O2
• SMILES: F[B]1(F)[O]=C(c2ccc(cc2)C(C)(C)C)C=C(O1)c1ccc(cc1)C(C)(C)C
• Title of publication: Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives
• Authors of publication: Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 611 - 619
• a: 28.575 ± 0.004 Å
• b: 7.0402 ± 0.0009 Å
• c: 10.3208 ± 0.0013 Å
• α: 90°
• β: 102.92 ± 0.003°
• γ: 90°
• Cell volume: 2023.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0546
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No