Information card for entry 7208895

Structure parameters

• Formula: C8 H10 N2 O4
• Calculated formula: C8 H10 N2 O4
• SMILES: O=C([O-])c1[nH]c2c([nH+]1)cccc2.O.O
• Title of publication: Lanthanide coordination compounds with 1H-benzimidazole-2-carboxylic acid: syntheses, structures and spectroscopic properties
• Authors of publication: Xia, Zhengqiang; Wei, Qing; Yang, Qi; Qiao, Chengfang; Chen, Sanping; Xie, Gang; Zhang, Guochun; Zhou, Chunsheng; Gao, Shengli
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 86
• a: 6.86 ± 0.002 Å
• b: 7.368 ± 0.002 Å
• c: 18.967 ± 0.005 Å
• α: 90°
• β: 109.738 ± 0.009°
• γ: 90°
• Cell volume: 902.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1331
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No