Information card for entry 7112923

Structure parameters

• Formula: C43 H34 O6
• Calculated formula: C43 H34 O6
• SMILES: C1(C2=Cc3ccc(OC)cc3C(=O)C2=C2c3cc(OC)ccc3C(=C12)c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(cc1)OC
• Title of publication: Benzopentalenonaphthalenones from the intramolecular capture of a merocyanine derived from a naphthopyran.
• Authors of publication: Gabbutt, Christopher D.; Heron, B. Mark; Kilner, Colin; Kolla, Suresh B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 44
• Pages of publication: 8481 - 8483
• a: 23.583 ± 0.0017 Å
• b: 16.0599 ± 0.0013 Å
• c: 17.8227 ± 0.0015 Å
• α: 90°
• β: 96.983 ± 0.003°
• γ: 90°
• Cell volume: 6700.1 ± 0.9 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: 0.131
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No