Information card for entry 4512134

Structure parameters

• Formula: C20 H22 N2 O4
• Calculated formula: C20 H22 N2 O4
• SMILES: C(=O)(c1cccc(c1)CN1CCN(Cc2cccc(C(=O)O)c2)CC1)O
• Title of publication: Exploiting the Pyrazole-Carboxylate Mixed Ligand System in the Crystal Engineering of Coordination Polymers
• Authors of publication: Hawes, Chris S.; Moubaraki, Boujemaa; Murray, Keith S.; Kruger, Paul E.; Turner, David R.; Batten, Stuart R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5749
• a: 9.8442 ± 0.0011 Å
• b: 11.2855 ± 0.0016 Å
• c: 7.5036 ± 0.0012 Å
• α: 90°
• β: 90.709 ± 0.003°
• γ: 90°
• Cell volume: 833.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.132
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No