Information card for entry 7201831

Structure parameters

• Formula: C14 H17 N5 O
• Calculated formula: C14 H17 N5 O
• SMILES: n1c[nH]cc1CCNC(=O)Nc1ccccc1.N#CC
• 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: 9.386 ± 0.001 Å
• b: 11.4412 ± 0.0004 Å
• c: 27.4207 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2944.6 ± 0.3 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No