Information card for entry 4516909

Structure parameters

• Formula: C11 H9 Cl N4 O4
• Calculated formula: C11 H9 Cl N4 O4
• SMILES: Clc1c(C(=O)[O-])ccc(N(=O)=O)c1.[nH+]1c(nccc1)N
• 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: 6.795 ± 0.0005 Å
• b: 7.4766 ± 0.0005 Å
• c: 13.7306 ± 0.0009 Å
• α: 77.211 ± 0.004°
• β: 88.2 ± 0.004°
• γ: 69.323 ± 0.004°
• Cell volume: 635.6 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No