Information card for entry 7116151

Structure parameters

• Common name: IDippBr.C7H8
• Formula: C34 H42 Br2 N2
• Calculated formula: C34 H42 Br2 N2
• SMILES: BrC1N([C]N(C=1Br)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1
• Title of publication: Air stable NHCs: a study of stereoelectronics and metallorganic catalytic activity
• Authors of publication: Samantha K. Furfari; Matthew R. Gyton; Daniel Twycross; Marcus L. Cole
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 74
• a: 10.4613 ± 0.001 Å
• b: 11.4351 ± 0.0009 Å
• c: 15.2078 ± 0.0011 Å
• α: 77.02 ± 0.003°
• β: 76.084 ± 0.004°
• γ: 70.612 ± 0.004°
• Cell volume: 1644.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No