Information card for entry 2312769

Structure parameters

• Chemical name: Bis(Hexamethylenetetraamine) m-benzenedicarboxylic acid
• Formula: C20 H30 N8 O4
• Calculated formula: C20 H30 N8 O4
• SMILES: OC(=O)c1cc(C(=O)O)ccc1.N12CN3CN(CN(C2)C3)C1.N12CN3CN(C2)CN(C1)C3
• Title of publication: Computation screening for incorrectly determined cocrystal structures.
• Authors of publication: Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 208 - 216
• a: 6.9874 ± 0.0002 Å
• b: 13.8458 ± 0.0004 Å
• c: 21.4834 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2078.44 ± 0.1 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0128
• Residual factor for significantly intense reflections: 0.0123
• Weighted residual factors for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No