Information card for entry 4504877

Structure parameters

• Chemical name: 1,1,4,4-tetraphenyl-3,6-dibenzoylhexa-1,2-diene-5-yne
• Formula: C44 H30 O2
• Calculated formula: C44 H30 O2
• SMILES: O=C(c1ccccc1)C(=C=C(c1ccccc1)c1ccccc1)C(C#CC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Photochromic Crystals: Toward an Understanding of Color Development in the Solid State
• Authors of publication: Scott, Janet L.; Tanaka, Koichi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1209
• a: 12.0801 ± 0.0002 Å
• b: 18.5467 ± 0.0003 Å
• c: 14.5798 ± 0.0003 Å
• α: 90°
• β: 108.928 ± 0.001°
• γ: 90°
• Cell volume: 3089.91 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No