Information card for entry 2016235

Structure parameters

• Chemical name: 2,2,2-trichloro-N,N'-bis(4-methoxyphenyl)ethane-1,1-diamine
• Formula: C16 H17 Cl3 N2 O2
• Calculated formula: C16 H17 Cl3 N2 O2
• SMILES: ClC(Cl)(Cl)C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1
• Title of publication: Hydrogen-bonded chains in 2,2,2-trichloro-<i>N</i>,<i>N</i>'-bis(4-methoxyphenyl)ethane-1,1-diamine and a three-dimensional hydrogen-bonded framework in 2,2,2-trichloro-<i>N</i>,<i>N</i>'-bis(4-chlorophenyl)ethane-1,1-diamine
• Authors of publication: Zhen-Feng Zhang; Jian-Hua Qin; Si-Qian Wang; Gui-Rong Qu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o622 - o625
• a: 9.717 ± 0.002 Å
• b: 10.575 ± 0.003 Å
• c: 33.772 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3470.3 ± 1.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1089
• 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: Yes