Information card for entry 7211898

Structure parameters

• Common name: Compound X
• Formula: C39 H46 Cl2 N6 O
• Calculated formula: C39 H46 Cl2 N6 O
• Title of publication: A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.
• Authors of publication: Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3824 - 3833
• a: 25.6208 ± 0.0005 Å
• b: 5.7067 ± 0.0002 Å
• c: 13.7826 ± 0.0005 Å
• α: 90°
• β: 118.962 ± 0.001°
• γ: 90°
• Cell volume: 1763.14 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No