Information card for entry 1520492

Structure parameters

• Formula: C13 H10 Cl N3 O2
• Calculated formula: C13 H10 Cl N3 O2
• SMILES: Clc1cn2c3c(nc2nc1C(=O)OCC)cccc3
• Title of publication: Highly sensitive detection of carbon dioxide by a pyrimido[1,2-a]benzimidazole derivative: combining experimental and theoretical studies.
• Authors of publication: Xia, Guomin; Ruan, Chengyan; Wang, Hongming
• Journal of publication: The Analyst
• Year of publication: 2015
• Journal volume: 140
• Journal issue: 15
• Pages of publication: 5099 - 5104
• a: 7.24 ± 0.006 Å
• b: 11.439 ± 0.01 Å
• c: 29.79 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2467 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No