Information card for entry 4511254

Structure parameters

• Formula: C12 H18 N4 O6 P2
• Calculated formula: C12 H18 N4 O6 P2
• SMILES: c1(P(=O)([O-])O)ccc(cc1)P(=O)([O-])O.C1(C2=[NH+]CCN2)=[NH+]CCN1
• Title of publication: Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Phosphonate, Phosphate, and Sulfonate Salts of Bis(amidines)
• Authors of publication: Lie, Sharon; Maris, Thierry; Wuest, James D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3658
• a: 9.0366 ± 0.0005 Å
• b: 8.0286 ± 0.0004 Å
• c: 10.8628 ± 0.0006 Å
• α: 90°
• β: 107.809 ± 0.003°
• γ: 90°
• Cell volume: 750.34 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No