Information card for entry 7053018

Structure parameters

• Formula: C18 H14 N4 O
• Calculated formula: C18 H14 N4 O
• SMILES: O=C(Nc1nc2ccccc2cc1)Nc1cccc2cc[nH]c12
• Title of publication: Non-symmetric substituted ureas locked in an (E,Z) conformation: an unusual anion binding via supramolecular assembly
• Authors of publication: Olivari, Martina; Caltagirone, Claudia; Garau, Alessandra; Isaia, Francesco; Light, Mark E.; Lippolis, Vito; Montis, Riccardo; Scorciapino, Mariano Andrea
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 3
• Pages of publication: 663
• a: 22.003 ± 0.004 Å
• b: 7.1308 ± 0.0014 Å
• c: 18.677 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2930.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No