Information card for entry 7218484

Structure parameters

• Formula: C20 H24 N10 O4
• Calculated formula: C20 H24 N10 O4
• SMILES: O=C1C([O-])=C([O-])C1=O.N(c1ccccc1)C(=NC(=[NH2+])N)N.N(c1ccccc1)C(=NC(=[NH2+])N)N
• 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: 8.9093 ± 0.0016 Å
• b: 10.772 ± 0.002 Å
• c: 12.425 ± 0.002 Å
• α: 71.502 ± 0.003°
• β: 74.311 ± 0.003°
• γ: 80.732 ± 0.003°
• Cell volume: 1085 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No