Information card for entry 4516911

Structure parameters

• Formula: C12 H10 Cl N3 O4
• Calculated formula: C12 H10 Cl N3 O4
• SMILES: Clc1c(C(=O)[O-])ccc(N(=O)=O)c1.[nH+]1cc(N)ccc1
• 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: 5.9445 ± 0.0003 Å
• b: 10.739 ± 0.0005 Å
• c: 10.9139 ± 0.0005 Å
• α: 98.91 ± 0.002°
• β: 95.465 ± 0.002°
• γ: 105.836 ± 0.002°
• Cell volume: 655.22 ± 0.05 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: 0.0363
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No