Information card for entry 7247413

Structure parameters

• Formula: C16 H16 N4 O5
• Calculated formula: C16 H16 N4 O5
• SMILES: O=C1NC(=O)N(c2ncn(c12)C)C.O=C(O)/C=C/c1ccc(O)cc1
• 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: 8.8706 ± 0.0005 Å
• b: 9.1259 ± 0.0005 Å
• c: 11.3422 ± 0.0004 Å
• α: 80.367 ± 0.004°
• β: 69.633 ± 0.004°
• γ: 67.65 ± 0.005°
• Cell volume: 795.46 ± 0.08 ų
• Cell temperature: 213 ± 0.1 K
• Ambient diffraction temperature: 213 ± 0.1 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: 0.0458
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No