Information card for entry 7218486

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: 8.0245 ± 0.0007 Å
• b: 13.0557 ± 0.0011 Å
• c: 22.2369 ± 0.0019 Å
• α: 87.683 ± 0.002°
• β: 82.848 ± 0.002°
• γ: 73.025 ± 0.002°
• Cell volume: 2210.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No