Information card for entry 2108673

Structure parameters

• Formula: C6 H12 N4 O6 P2
• Calculated formula: C6 H12 N4 O6 P2
• SMILES: c1[nH]cc[nH+]1.O=P([O-])(O)P(=O)([O-])O.c1[nH]cc[nH+]1
• Title of publication: Crystal structures and phase transitions of imidazolium hypodiphosphates
• Authors of publication: Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 8.966 ± 0.002 Å
• b: 8.966 ± 0.002 Å
• c: 15.462 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1243 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes