Information card for entry 4508780

Structure parameters

• Formula: C33 H22 Br N O2
• Calculated formula: C33 H22 Br N O2
• SMILES: Brc1ccccc1CN(C(=O)c1c2c(cc3ccccc13)cccc2)C(=O)c1c2ccccc2ccc1
• Title of publication: Phase-Dependent Emission of Naphthalene−Anthracene-Based Concave-Shaped Molecules
• Authors of publication: Masu, Hyuma; Mizutani, Ikuko; Ono, Yohei; Kishikawa, Keiki; Azumaya, Isao; Yamaguchi, Kentaro; Kohmoto, Shigeo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2086
• a: 9.1869 ± 0.0013 Å
• b: 19.186 ± 0.003 Å
• c: 13.992 ± 0.002 Å
• α: 90°
• β: 94.673 ± 0.002°
• γ: 90°
• Cell volume: 2458 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No