Information card for entry 7227385

Structure parameters

• Chemical name: 7,7'-(Naphthalene-1,8-diyl)bis(4-methylcoumarin)
• Formula: C30 H20 O4
• Calculated formula: C30 H20 O4
• SMILES: O1c2c(ccc(c3cccc4c3c(ccc4)c3ccc4c(OC(=O)C=C4C)c3)c2)C(=CC1=O)C
• Title of publication: Remarkable influence of 'phane effect' on the excited-state properties of cofacially oriented coumarins.
• Authors of publication: Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 4758 - 4767
• a: 9.008 ± 0.0004 Å
• b: 15.383 ± 0.0006 Å
• c: 15.627 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2165.43 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No