Information card for entry 2237135

Structure parameters

• Chemical name: 4-Nitrophenyl 2-chlorobenzoate
• Formula: C13 H8 Cl N O4
• Calculated formula: C13 H8 Cl N O4
• SMILES: Clc1c(cccc1)C(=O)Oc1ccc(N(=O)=O)cc1
• Title of publication: 4-Nitrophenyl 2-chlorobenzoate
• Authors of publication: Iqbal, Asma; Akhter, Toheed; Masood Siddiqi, Humaira; Akhter, Zareen; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o96
• a: 11.479 ± 0.0004 Å
• b: 14.0461 ± 0.0005 Å
• c: 14.3702 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2316.98 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes