Information card for entry 7247837

Structure parameters

• Formula: C25 H34 N6 O6
• Calculated formula: C25 H34 N6 O6
• SMILES: c1(ccncc1)C(=O)N/N=C(C)/C.c1(ccncc1)C(=O)N/N=C(\C)C.C(=O)(CCCCCC(=O)O)O
• Title of publication: The design of a series of cocrystals featuring dicarboxylic acid with a modified isoniazid derivative
• Authors of publication: Scheepers, Matthew C.; Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 268 - 276
• a: 47.13 ± 0.004 Å
• b: 5.0755 ± 0.0004 Å
• c: 23.567 ± 0.002 Å
• α: 90°
• β: 111.352 ± 0.002°
• γ: 90°
• Cell volume: 5250.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No