Information card for entry 7052977

Structure parameters

• Formula: C31 H26 O
• Calculated formula: C31 H26 O
• SMILES: O1C(C=Cc2c1c1ccc2CCc2ccc(cc2)CC1)(c1ccccc1)c1ccccc1
• Title of publication: Photochromism of novel chromenes constrained to be part of [2.2]paracyclophane: remarkable ‘phane’ effects on the colored o-quinonoid intermediates
• Authors of publication: Moorthy, Jarugu Narasimha; Mandal, Susovan; Kumar, Amrit
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 82
• a: 7.8416 ± 0.0018 Å
• b: 10.779 ± 0.002 Å
• c: 13.485 ± 0.003 Å
• α: 95.885 ± 0.004°
• β: 98.485 ± 0.005°
• γ: 103.936 ± 0.004°
• Cell volume: 1082.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2242
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No