Information card for entry 7042170

Structure parameters

• Formula: C33 H36 N4
• Calculated formula: C33 H36 N4
• SMILES: [C]1N(c2c(N3CCCCC3)ccc3ccccc23)CCN1c1c(N2CCCCC2)ccc2ccccc12
• Title of publication: New, potentially chelating NHC ligands; synthesis, complexation studies, and preliminary catalytic evaluation.
• Authors of publication: Ou, Arnold; Wu, Linglin; Salvador, Alvaro; Sipos, Gellert; Zhao, Guangzhen; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3631 - 3641
• a: 10.68922 ± 0.00011 Å
• b: 10.80236 ± 0.0001 Å
• c: 23.3349 ± 0.0003 Å
• α: 90°
• β: 94.3129 ± 0.001°
• γ: 90°
• Cell volume: 2686.82 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No