Information card for entry 7221120

Structure parameters

• Formula: C20 H17 Cl2 N5 O11
• Calculated formula: C20 H17 Cl2 N5 O11
• SMILES: c1cccc2[n+]1C(C(=O)N2)=C(c1c(=O)[nH]c2ccccn12)c1cc[nH+]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Positional isomerism in triarylmethyl carbocation radical salts: positional isomeric effects, crystal structures and properties
• Authors of publication: Yong, Guo-Ping; Shen, Chen; Feng, Ya; Zhang, Xue-Rui; Zhao, Yu-Mei
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 33
• Pages of publication: 6338
• a: 9.718 ± 0.0005 Å
• b: 10.2978 ± 0.0005 Å
• c: 12.2586 ± 0.0005 Å
• α: 89.871 ± 0.004°
• β: 80.34 ± 0.004°
• γ: 74.104 ± 0.004°
• Cell volume: 1161.89 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1103
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No