Information card for entry 4508783

Structure parameters

• Formula: C42 H29 N O2
• Calculated formula: C42 H29 N O2
• SMILES: C123c4ccccc4C(c4c1cccc4)C1c4ccccc4C2(c2ccccc12)C(=O)N([C@H](c1c2c(ccc1)cccc2)C)C3=O
• 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: 10.2222 ± 0.0015 Å
• b: 11.1071 ± 0.0016 Å
• c: 13.4859 ± 0.0019 Å
• α: 90°
• β: 92.113 ± 0.002°
• γ: 90°
• Cell volume: 1530.1 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No