Information card for entry 8102744

Structure parameters

• Chemical name: 1,3-diaminoimidazolium hexafluorophosphate, C~3~H~7~N~4~ PF~6~
• Formula: C3 H7 F6 N4 P
• Calculated formula: C3 H7 F6 N4 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].n1(N)c[n+](N)cc1
• Title of publication: Crystal structure of 1,3-diaminoimidazolium hexafluorophosphate, [C3H7N4]PF6
• Authors of publication: Gerhard Laus; Volker Kahlenberg; Herwig Schottenberger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 463
• a: 9.5768 ± 0.0008 Å
• b: 7.6872 ± 0.0006 Å
• c: 11.741 ± 0.001 Å
• α: 90°
• β: 101.182 ± 0.007°
• γ: 90°
• Cell volume: 847.95 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No