Information card for entry 4033700

Structure parameters

• Formula: C7 H6 Cl2 O4
• Calculated formula: C7 H6 Cl2 O4
• SMILES: ClC1(Cl)C2(CC1(C2)C(=O)O)C(=O)O
• Title of publication: Bridge-Chlorinated Bicyclo[1.1.1]pentane-1,3-dicarboxylic Acids.
• Authors of publication: Kaleta, Jiří; Rončević, Igor; Císařová, Ivana; Dračínský, Martin; Šolínová, Veronika; Kašička, Václav; Michl, Josef
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2448 - 2461
• a: 8.3441 ± 0.0006 Å
• b: 8.7828 ± 0.0006 Å
• c: 12.8812 ± 0.001 Å
• α: 90°
• β: 106.715 ± 0.002°
• γ: 90°
• Cell volume: 904.11 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No