Information card for entry 7212328

Structure parameters

• Common name: guanylurea hydrogen phosphite
• Formula: C2 H9 N4 O4 P
• Calculated formula: C2 H9 N4 O4 P
• SMILES: P(=O)([O-])O.C(=[NH2+])(N)NC(=O)N
• Title of publication: Guanylurea(1+) hydrogen phosphite: a novel promising phase-matchable material for second harmonic generation
• Authors of publication: Fridrichová, Michaela; Němec, Ivan; Císařová, Ivana; Němec, Petr
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2054
• a: 6.699 ± 0.0003 Å
• b: 6.842 ± 0.0002 Å
• c: 16.354 ± 0.001 Å
• α: 90°
• β: 96.514 ± 0.003°
• γ: 90°
• Cell volume: 744.74 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No