Information card for entry 7056260

Structure parameters

• Formula: C11 H12 N4 O4
• Calculated formula: C11 H12 N4 O4
• SMILES: Cc1c(C(=O)O)cnn1Cn1c(C)c(C(=O)O)cn1
• Title of publication: Synthesis and structural diversity of d10 metal coordination polymers constructed from new semi-rigid bis(3-methyl-1H-pyrazole-4-carboxylic acid)alkane ligands
• Authors of publication: Cheng, Meiling; Wang, Qinghua; Bao, Jinting; Wu, Yujuan; Sun, Lin; Yang, Bingxin; Liu, Qi
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 5151 - 5160
• a: 23.952 ± 0.007 Å
• b: 4.0594 ± 0.0013 Å
• c: 12.531 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1218.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No