Information card for entry 4507479

Structure parameters

• Formula: C16 H32 N8 O8
• Calculated formula: C16 H32 N8 O8
• SMILES: C1(C2NCCN=2)=[NH+]CCN1.C(=O)(/C=C/C(=O)[O-])[O-].O.O.C1(C2NCCN=2)=[NH+]CCN1.O.O
• Title of publication: Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Carboxylate Salts of a Bis(amidine)
• Authors of publication: Lie, Sharon; Maris, Thierry; Malveau, Cédric; Beaudoin, Daniel; Helzy, Fatima; Wuest, James D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1872
• a: 6.9051 ± 0.0003 Å
• b: 17.6822 ± 0.0008 Å
• c: 9.3199 ± 0.0004 Å
• α: 90°
• β: 109.521 ± 0.002°
• γ: 90°
• Cell volume: 1072.53 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No