Information card for entry 2014174

Structure parameters

• Chemical name: 2,2'-dimethyl-5,5'-dipropoxybenzidine
• Formula: C20 H28 N2 O2
• Calculated formula: C20 H28 N2 O2
• SMILES: c1(c(cc(c(c1)OCCC)N)C)c1c(cc(c(c1)OCCC)N)C
• Title of publication: Non-mutagenic organic pigment intermediates. II. Isomorphous 2,2'-dichloro-5,5'-dipropoxybenzidine and 2,2'-dimethyl-5,5'-dipropoxybenzidine
• Authors of publication: El-Shafei, Ahmed; Hinks, David; Boyle, Paul D.; Freeman, Harold S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o569 - o571
• a: 7.1703 ± 0.0003 Å
• b: 23.0083 ± 0.0009 Å
• c: 10.8483 ± 0.0006 Å
• α: 90°
• β: 91.704 ± 0.003°
• γ: 90°
• Cell volume: 1788.92 ± 0.14 ų
• Cell temperature: 148 K
• Ambient diffraction temperature: 148 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.43
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes