Information card for entry 4504873

Structure parameters

• Chemical name: 3-fluoren-9-ylidene-2-[9-(3-oxo-3-(3-methylphenyl)-prop-1-ynyl)-9H-fluoren-9-yl]-1-(4-methylphenyl)-propenone DMSO solvate
• Formula: C50 H42 O4 S2
• Calculated formula: C50 H42 O4 S2
• SMILES: O=C(C(=C=C1c2ccccc2c2ccccc12)C1(c2ccccc2c2ccccc12)C#CC(=O)c1cccc(c1)C)c1cc(ccc1)C.S(=O)(C)C.S(=O)(C)C
• 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: 8.9035 ± 0.0002 Å
• b: 13.1202 ± 0.0003 Å
• c: 18.6112 ± 0.0006 Å
• α: 102.77 ± 0.001°
• β: 97.995 ± 0.001°
• γ: 102.662 ± 0.001°
• Cell volume: 2028.16 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No