Information card for entry 7218480

Structure parameters

• Formula: C8 H17 N5 O6
• Calculated formula: C8 H17 N5 O6
• SMILES: O=C1C([O-])=C([O-])C1=O.N(C)(C)C(=[NH2+])NC(=[NH2+])N.O.O
• 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: 12.809 ± 0.002 Å
• b: 13.372 ± 0.002 Å
• c: 7.3552 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1259.8 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No