Information card for entry 4516910

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+]1c(N)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: 5.7224 ± 0.0004 Å
• b: 10.5903 ± 0.0007 Å
• c: 11.2992 ± 0.0007 Å
• α: 95.938 ± 0.001°
• β: 103.751 ± 0.001°
• γ: 94.742 ± 0.001°
• Cell volume: 657.47 ± 0.08 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: 0.0384
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.625
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No