Information card for entry 4516905

Structure parameters

• Formula: C14 H12 Cl N2 O6.5
• Calculated formula: C14 H12 Cl N2 O6.5
• SMILES: Clc1c(C(=O)[O-])ccc(N(=O)=O)c1.O.OC(=O)c1cc([NH3+])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: 10.856 ± 0.003 Å
• b: 11.154 ± 0.003 Å
• c: 14.213 ± 0.003 Å
• α: 106.325 ± 0.003°
• β: 104.731 ± 0.003°
• γ: 106.209 ± 0.003°
• Cell volume: 1479 ± 0.7 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: 0.053
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No