Information card for entry 4089434

Structure parameters

• Formula: C35 H52 Au Cl N2
• Calculated formula: C35 H52 Au Cl N2
• SMILES: [Au](Cl)=C1N(C=CN1c1c(cccc1C(CC)CC)C(CC)CC)c1c(cccc1C(CC)CC)C(CC)CC
• Title of publication: Steric and Electronic Parameters of a Bulky yet Flexible N-Heterocyclic Carbene: 1,3-Bis(2,6-bis(1-ethylpropyl)phenyl)imidazol-2-ylidene (IPent)
• Authors of publication: Collado, Alba; Balogh, János; Meiries, Sebastien; Slawin, Alexandra M. Z.; Falivene, Laura; Cavallo, Luigi; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3249
• a: 11.709 ± 0.004 Å
• b: 15.983 ± 0.005 Å
• c: 36.823 ± 0.011 Å
• α: 90°
• β: 97.441 ± 0.005°
• γ: 90°
• Cell volume: 6833 ± 4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.2754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No