Information card for entry 7203102

Structure parameters

• Formula: C4 H11 N3 O3
• Calculated formula: C4 H11 N3 O3
• SMILES: [O-]C(=O)CN(C(=[NH2+])N)C.O
• Title of publication: Recognition of creatinine by weak aromatic acids in solid phase along with their supramolecular network
• Authors of publication: Goswami, Shyamaprosad; Jana, Subrata; Hazra, Anita; Fun, Hoong-Kun; Anjum, Shazia; Atta-ur-Rahman
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 712 - 718
• a: 12.1682 ± 0.0019 Å
• b: 5.045 ± 0.0008 Å
• c: 12.494 ± 0.002 Å
• α: 90°
• β: 108.948 ± 0.002°
• γ: 90°
• Cell volume: 725.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No