Information card for entry 7000842

Structure parameters

• Formula: C72 H82 N4
• Calculated formula: C72 H82 N4
• SMILES: N1([C]N(c2c(c3c1cccc3)cccc2)C1C2CC3CC1CC(C2)C3)C1C2CC3CC1CC(C2)C3.c1ccccc1
• Title of publication: Synthesis and isolation of a stable, axially-chiral seven-membered N-heterocyclic carbene
• Authors of publication: Scarborough, Christopher C.; Guzei, Ilia A.; Stahl, Shannon S.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 13
• Pages of publication: 2284 - 2286
• a: 11.1433 ± 0.0005 Å
• b: 13.6753 ± 0.0005 Å
• c: 19.361 ± 0.0008 Å
• α: 99.512 ± 0.003°
• β: 91.001 ± 0.003°
• γ: 109.659 ± 0.003°
• Cell volume: 2731.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No