Information card for entry 4516906

Structure parameters

• Formula: C14 H11 Cl N2 O6
• Calculated formula: C14 H11 Cl N2 O6
• SMILES: Clc1c(ccc(N(=O)=O)c1)C(=O)[O-].OC(=O)c1ccc([NH3+])cc1
• Title of publication: Solid-State Versatility of the Molecular Salts/Cocrystals of 2-Chloro-4-nitrobenzoic Acid: A Case Study on Halogen Bonds.
• Authors of publication: Oruganti, Madhavi; Nechipadappu, Sunil Kumar; Khade, Pavan A.; Trivedi, Darshak R.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 7146 - 7162
• a: 7.2428 ± 0.0003 Å
• b: 13.052 ± 0.0006 Å
• c: 29.5375 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2792.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No