Information card for entry 7115275

Structure parameters

• Formula: C28 H24 O4
• Calculated formula: C28 H24 O4
• SMILES: O(C1=CC(=C\C=C(c2ccc(OC)cc2)c2ccc(OC)cc2)/C(=O)c2ccccc12)C
• Title of publication: The first structural and spectroscopic characterisation of a ring-opened form of a 2H-naphtho[1,2-b]pyran: a novel photomerocyanine
• Authors of publication: Stuart Aiken; Kathryn Booth; Christopher D. Gabbutt; B. Mark Heron; Craig R. Rice; Azzam Charaf-Eddin; Denis Jacquemin
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7900
• a: 17.9087 ± 0.0007 Å
• b: 13.6467 ± 0.0006 Å
• c: 17.9157 ± 0.0007 Å
• α: 90°
• β: 94.4847 ± 0.0019°
• γ: 90°
• Cell volume: 4365.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No