Information card for entry 4511252

Structure parameters

• Formula: C12 H26 N4 O10 P2
• Calculated formula: C12 H26 N4 O10 P2
• SMILES: C1C[NH+]=C(C2=[NH+]CCN2)N1.c1c(ccc(c1)P(=O)([O-])O)P(=O)(O)[O-].O.O.O.O
• 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: 10.1046 ± 0.0005 Å
• b: 8.5162 ± 0.0005 Å
• c: 11.6426 ± 0.0006 Å
• α: 90°
• β: 109.58 ± 0.03°
• γ: 90°
• Cell volume: 943.9 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No