Information card for entry 7247411

Structure parameters

• Formula: C14 H14 N4 O7
• Calculated formula: C14 H14 N4 O7
• SMILES: Oc1cc(O)c(C(=O)O)c(O)c1.O=C1N(c2c(n(cn2)C)C(=O)N1)C
• Title of publication: Six novel multicomponent systems of theobromine with carboxylic acids: crystallographic structures, solubility determination and DFT calculations
• Authors of publication: Yuan, Xin-Yue; Cheng, Yan; Liu, Jun; Sun, Qi-Lei; Xue, Fu-Min
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 40
• Pages of publication: 5682 - 5696
• a: 7.9228 ± 0.0002 Å
• b: 6.33067 ± 0.00019 Å
• c: 29.1969 ± 0.0006 Å
• α: 90°
• β: 95.122 ± 0.002°
• γ: 90°
• Cell volume: 1458.57 ± 0.06 ų
• Cell temperature: 212.99 ± 0.1 K
• Ambient diffraction temperature: 212.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No