Information card for entry 7247517

Structure parameters

• Formula: C33 H35 N5 O4
• Calculated formula: C33 H35 N5 O4
• SMILES: c1ccccc1N1C(=O)C(=C(C)C)C(=N1)C.c1ccccc1N1C(=O)C(=C(C)C)C(=N1)C.C(=O)(c1ccc(cc1)N)O
• Title of publication: A cocrystal prediction method of graph neural networks based on molecular spatial information and global attention
• Authors of publication: Kang, Yanlei; Chen, Jiahui; Hu, Xiurong; Jiang, Yunliang; Li, Zhong
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 46
• Pages of publication: 6405 - 6415
• a: 7.1203 ± 0.0004 Å
• b: 12.9924 ± 0.0007 Å
• c: 16.795 ± 0.001 Å
• α: 90.201 ± 0.002°
• β: 98.985 ± 0.001°
• γ: 98.48 ± 0.002°
• Cell volume: 1517.3 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1021
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No