Information card for entry 2013217

Structure parameters

• Chemical name: 3,3'-Dipropoxybenzidine
• Formula: C18 H24 N2 O2
• Calculated formula: C18 H24 N2 O2
• SMILES: CCCOc1cc(ccc1N)c1ccc(c(c1)OCCC)N
• Title of publication: Non-mutagenic organic pigment intermediates. I. 3,3'-Dipropoxybenzidine
• Authors of publication: El-Shafei, Ahmed; Boyle, Paul D.; Hinks, David; Freeman, Harold S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o71 - o73
• a: 9.2522 ± 0.0006 Å
• b: 6.4359 ± 0.0003 Å
• c: 14.008 ± 0.0011 Å
• α: 90°
• β: 105.175 ± 0.009°
• γ: 90°
• Cell volume: 805.04 ± 0.1 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: 0.04
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 2.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes