Information card for entry 7203050

Structure parameters

• Formula: C14 H14 N4 O6
• Calculated formula: C14 H14 N4 O6
• SMILES: C(=O)(O)C(=O)O.c1c(ccnc1)C(=O)N.c1cc(ccn1)C(=O)N
• Title of publication: Towards proton transfer in hydrogen bonded molecular complexes: joint experimental and theoretical modelling and an energy scale for polymorphism
• Authors of publication: Schmidtmann, Marc; Gutmann, Matthias J.; Middlemiss, Derek S.; Wilson, Chick C.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 743
• a: 3.6811 ± 0.0007 Å
• b: 7.5912 ± 0.0014 Å
• c: 12.455 ± 0.002 Å
• α: 85.638 ± 0.009°
• β: 87.856 ± 0.01°
• γ: 84.221 ± 0.01°
• Cell volume: 345.11 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No