Information card for entry 8106340

Structure parameters

• Chemical name: 2-(4-chloro-2,6-dinitrophenyl)-1-(4-chloro-3-nitrophenyl)diazene oxide
• Formula: C12 H5 Cl2 N5 O7
• Calculated formula: C12 H5 Cl2 N5 O7
• SMILES: c1(c(cc(cc1)N(=Nc1c(cc(cc1N(=O)=O)Cl)N(=O)=O)=O)N(=O)=O)Cl
• Title of publication: Crystal structure of 2-(4-chloro-2,6-dinitrophenyl)-1-(4-chloro-3-nitrophenyl)diazene 1-oxide, C12H5Cl2N5O7
• Authors of publication: Junyan, Cao; Jianlong, Wang; Lizhen, Chen; Luyao, Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 5
• Pages of publication: 905 - 906
• a: 8.2425 ± 0.0008 Å
• b: 8.2814 ± 0.0007 Å
• c: 12.4713 ± 0.0012 Å
• α: 93.37 ± 0.004°
• β: 101.59 ± 0.004°
• γ: 118.222 ± 0.003°
• Cell volume: 723.03 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1078
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No