Information card for entry 4516904

Structure parameters

• Formula: C14 H12 Cl N2 O6
• Calculated formula: C14 H11 Cl N2 O6
• SMILES: Clc1c(ccc(N(=O)=O)c1)C(=O)[O-].O=C(O)c1c([NH3+])cccc1
• 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: 8.1717 ± 0.0014 Å
• b: 8.2522 ± 0.0014 Å
• c: 10.8564 ± 0.0018 Å
• α: 79.563 ± 0.002°
• β: 89.113 ± 0.002°
• γ: 83.6 ± 0.002°
• Cell volume: 715.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No