Information card for entry 7218485

Structure parameters

• Formula: C13 H17 N5 O5
• Calculated formula: C13 H17 N5 O5
• Title of publication: Biguanide and squaric acid as pH-dependent building blocks in crystal engineering
• Authors of publication: Şerb, Mihaela-Diana; Kalf, Irmgard; Englert, Ulli
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 46
• Pages of publication: 10631
• a: 8.2558 ± 0.0012 Å
• b: 14.578 ± 0.002 Å
• c: 13.1414 ± 0.0019 Å
• α: 90°
• β: 102.833 ± 0.002°
• γ: 90°
• Cell volume: 1542.1 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No