Information card for entry 4516907

Structure parameters

• Formula: C10 H8 Cl N3 O4 S
• Calculated formula: C10 H8 Cl N3 O4 S
• SMILES: Clc1cc(N(=O)=O)ccc1C(=O)[O-].s1cc[nH+]c1N
• 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: 7.0003 ± 0.0011 Å
• b: 8.2219 ± 0.0019 Å
• c: 10.5516 ± 0.0017 Å
• α: 85.243 ± 0.003°
• β: 78.471 ± 0.002°
• γ: 79.703 ± 0.002°
• Cell volume: 584.77 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No