Information card for entry 7214414

Structure parameters

• Chemical name: SF 300 (3-pyridyl)-COHN-(CH2)6-NHCO-(3-pyridyl), HOOC-(CH2)4-COOH
• Formula: C24 H32 N4 O6
• Calculated formula: C24 H32 N4 O6
• SMILES: c1c(cccn1)C(=O)NCCCCCCNC(=O)c1cnccc1.C(=O)(CCCCC(=O)O)O
• Title of publication: Altering physical properties of pharmaceutical co-crystals in a systematic manner
• Authors of publication: Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5870
• a: 5.0282 ± 0.0006 Å
• b: 6.7877 ± 0.0008 Å
• c: 17.522 ± 0.002 Å
• α: 98.124 ± 0.003°
• β: 97.604 ± 0.003°
• γ: 94.605 ± 0.003°
• Cell volume: 583.82 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No