Information card for entry 7229755

Structure parameters

• Chemical name: 3
• Formula: C34 H29 N3 O2
• Calculated formula: C34 H29 N3 O2
• SMILES: o1c2c(cc(n3c(nc(c4ccccc4)c3c3ccccc3)c3ccccc3)c1=O)ccc(N(CC)CC)c2
• Title of publication: Conformational switching via an intramolecular H-bond modulates the fluorescence lifetime in a novel coumarin-imidazole conjugate.
• Authors of publication: Bhattacharjee, Indranil; Ghosh, Nita; Raina, Abhinav; Dasgupta, Jyotishman; Ray, Debdas
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 9
• Pages of publication: 6060 - 6072
• a: 9.8322 ± 0.0006 Å
• b: 11.6973 ± 0.0007 Å
• c: 12.975 ± 0.0007 Å
• α: 113.245 ± 0.002°
• β: 93.22 ± 0.002°
• γ: 93.119 ± 0.002°
• Cell volume: 1364.18 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No