Information card for entry 4512135

Structure parameters

• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: n1[nH]c(c(c1C)Cc1ccc(cc1)C(=O)O)C
• 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: 16.9424 ± 0.0005 Å
• b: 7.4436 ± 0.0002 Å
• c: 18.1452 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2288.34 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No