Information card for entry 2100223

Structure parameters

• Chemical name: 6,7-dihydro-1,2,3,9,10,11-hexamethoxy-6-methyl-5H-dibenzo[c,e]azepinium chloride
• Formula: C21 H29 Cl N O6.5
• Calculated formula: C21 H29 Cl N O6.5
• Title of publication: Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography
• Authors of publication: Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: 335 - 345
• a: 36.0403 ± 0.0012 Å
• b: 7.8165 ± 0.0002 Å
• c: 17.0066 ± 0.0005 Å
• α: 90 ± 0.002°
• β: 111.792°
• γ: 90 ± 0.002°
• Cell volume: 4448.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No