Information card for entry 7201832

Structure parameters

• Formula: C10 H10 N4 O
• Calculated formula: C10 H10 N4 O
• SMILES: [nH]1ccnc1NC(=O)Nc1ccccc1
• Title of publication: Homomeric and heteromeric self-assembly of hybrid ureido‒imidazole compounds
• Authors of publication: Legrand, Yves-Marie; Michau, Mathieu; van der Lee, Arie; Barboiu, Mihail
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 490
• a: 11.663 ± 0.0018 Å
• b: 6.008 ± 0.001 Å
• c: 17.365 ± 0.002 Å
• α: 90°
• β: 129.922 ± 0.008°
• γ: 90°
• Cell volume: 933.2 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9396
• Diffraction radiation wavelength: 0.51091 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No