Information card for entry 4504874

Structure parameters

• Chemical name: 3-fluoren-9-ylidene-2-[9-(3-oxo-3-(3-methoxyphenyl)-prop-1-ynyl)-9H-fluoren-9-yl]-1-(4-methylphenyl)-propenone
• Formula: C92 H60 O8
• Calculated formula: C92 H60 O8
• SMILES: O=C(C(=C=C1c2ccccc2c2ccccc12)C1(c2ccccc2c2ccccc12)C#CC(=O)c1cc(OC)ccc1)c1cc(OC)ccc1.O=C(C#CC1(C(=C=C2c3ccccc3c3ccccc23)C(=O)c2cc(OC)ccc2)c2ccccc2c2ccccc12)c1cc(OC)ccc1
• 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: 40.5767 ± 0.0008 Å
• b: 13.9347 ± 0.0004 Å
• c: 27.1523 ± 0.0008 Å
• α: 90°
• β: 120.821 ± 0.001°
• γ: 90°
• Cell volume: 13184.4 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2749
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No