Information card for entry 4114329

Structure parameters

• Formula: C21 H16 N2 O
• Calculated formula: C21 H14 N2 O
• SMILES: O=C(Nc1cccc2ccccc12)Nc1cccc2ccccc12
• Title of publication: Ground-State Conformational Equilibrium and Photochemical Behavior of Syn and Anti N,N'-Dimethyl-N,N'-di-1-naphthylurea Protophanes
• Authors of publication: Todd L. Kurth; Frederick D. Lewis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13760 - 13767
• a: 4.58 ± 0.02 Å
• b: 11.27 ± 0.03 Å
• c: 14.71 ± 0.05 Å
• α: 90 ± 0.007°
• β: 91.3 ± 0.8°
• γ: 90°
• Cell volume: 759 ± 5 ų
• Cell temperature: 153.2 K
• Ambient diffraction temperature: 153.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1961
• Residual factor for significantly intense reflections: 0.149
• Weighted residual factors for all reflections: 0.275
• Goodness-of-fit parameter for all reflections: 9.503
• Goodness-of-fit parameter for all reflections included in the refinement: 9.5
• Diffraction radiation wavelength: 0.70932 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No