Information card for entry 4504876

Structure parameters

• Chemical name: 3-fluoren-9-ylidene-2-[9-(3-oxo-3-(4-chlorophenyl)-prop-1-ynyl)-9H-fluoren-9-yl]-1-(4-methylphenyl)-propenone DMSO solvate
• Formula: C44 H24 Cl2 O2
• Calculated formula: C44 H24 Cl2 O2
• SMILES: Clc1ccc(C(=O)C(=C=C2c3c(c4c2cccc4)cccc3)C2(c3c(c4c2cccc4)cccc3)C#CC(=O)c2ccc(Cl)cc2)cc1
• 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: 15.332 ± 0.0003 Å
• b: 12.9255 ± 0.0004 Å
• c: 17.0902 ± 0.0004 Å
• α: 90°
• β: 103.065 ± 0.003°
• γ: 90°
• Cell volume: 3299.16 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1987
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No