Information card for entry 2240040

Structure parameters

• Chemical name: [Propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]‒isophthalic acid (1/1)
• Formula: C33 H38 N4 O6
• Calculated formula: C33 H38 N4 O6
• SMILES: O=C(N1CCC(CC1)CCCC1CCN(CC1)C(=O)c1ccncc1)c1ccncc1.OC(=O)c1cccc(c1)C(=O)O
• Title of publication: Crystal structure of [propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]‒isophthalic acid (1/1)
• Authors of publication: Murray, Nathan H.; Biros, Shannon M.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 298 - 300
• a: 6.5224 ± 0.0014 Å
• b: 15.216 ± 0.003 Å
• c: 29.934 ± 0.006 Å
• α: 90°
• β: 94.296 ± 0.003°
• γ: 90°
• Cell volume: 2962.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes