Information card for entry 1515310

Structure parameters

• Formula: C28 H32 N2 O2
• Calculated formula: C28 H32 N2 O2
• SMILES: O=C(N(C(=O)c1cc2cc3c(cccc3)cc2cc1)C1CCCCC1)NC1CCCCC1
• Title of publication: Studies of the solvatochromic emission properties of N-aroylurea derivatives I: Influence of the substitution pattern.
• Authors of publication: Bergen, Anna; Bohne, Cornelia; Fuentealba, Denis; Ihmels, Heiko; Pace, Tamara C. S.; Waidelich, Michael; Yihwa, Chang; Willem Bats, Jan
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2012
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 752 - 767
• a: 10.6241 ± 0.0008 Å
• b: 9.6218 ± 0.0007 Å
• c: 22.951 ± 0.0016 Å
• α: 90°
• β: 93.646 ± 0.002°
• γ: 90°
• Cell volume: 2341.4 ± 0.3 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.237
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No