Information card for entry 2018399

Structure parameters

• Chemical name: Bis(2-carbamoylguanidinium) fluorophosphonate
• Formula: C4 H18 F N8 O7 P
• Calculated formula: C4 H18 F N8 O7 P
• SMILES: P(=O)(F)([O-])[O-].O=C(N)NC(=[NH2+])N.O=C(N)NC(=[NH2+])N.O.O
• Title of publication: Two polymorphs of bis(2-carbamoylguanidinium) fluorophosphonate dihydrate
• Authors of publication: Fábry, Jan; Fridrichová, Michaela; Dušek, Michal; Fejfarová, Karla; Krupková, Radmila
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o71 - o75
• a: 6.5362 ± 0.0003 Å
• b: 16.6485 ± 0.0006 Å
• c: 26.1629 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2847 ± 0.2 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 ± 0.14 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1766
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.43
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes