Information card for entry 2006226

Structure parameters

• Common name: guanidinium hydrogen squarate
• Formula: C5 H7 N3 O4
• Calculated formula: C5 H7 N3 O4
• SMILES: O=C1C(O)=C([O-])C1=O.C(=[NH2+])(N)N
• Title of publication: Guanidinium Hydrogen Squarate
• Authors of publication: Tsonko Kolev; Hans Preut; Paul Bleckmann; Valentina Radomirska
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 805 - 807
• a: 8.96 ± 0.004 Å
• b: 20.536 ± 0.011 Å
• c: 8.146 ± 0.004 Å
• α: 90°
• β: 102.97 ± 0.04°
• γ: 90°
• Cell volume: 1460.6 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1983
• Weighted residual factors for significantly intense reflections: 0.1528
• Goodness-of-fit parameter for all reflections: 0.988
• Goodness-of-fit parameter for significantly intense reflections: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No