Information card for entry 7214411

Structure parameters

• Chemical name: A44-Sub 4-pyridyl-CONH-(CH2)8-NHCO-4-pyridyl, HOOC-(CH2)6-COOH
• Formula: C28 H40 N4 O6
• Calculated formula: C28 H40 N4 O6
• SMILES: c1cc(ccn1)C(=O)NCCCCCCCCNC(=O)c1ccncc1.C(=O)(O)CCCCCCC(=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: 5.142 ± 0.0004 Å
• b: 5.2541 ± 0.0004 Å
• c: 24.624 ± 0.002 Å
• α: 89.785 ± 0.004°
• β: 87.095 ± 0.004°
• γ: 88.59 ± 0.004°
• Cell volume: 664.2 ± 0.09 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: 0.0706
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No