Information card for entry 4502586

Structure parameters

• Formula: C4 H7 N3 O2
• Calculated formula: C4 H7 N3 O2
• SMILES: c1(=O)nc(cc[nH]1)N.O
• Title of publication: Screening, Manufacturing, Photoluminescence, and Molecular Recognition of Co-Crystals: Cytosine with Dicarboxylic Acids
• Authors of publication: Lee, Tu; Wang, Pu Yun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 1419
• a: 7.7179 ± 0.0002 Å
• b: 9.8143 ± 0.0002 Å
• c: 7.5218 ± 0.0002 Å
• α: 90°
• β: 100.483 ± 0.001°
• γ: 90°
• Cell volume: 560.24 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0428
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No