Information card for entry 7029626

Structure parameters

• Formula: C37 H42 Br N3 O3 Zr
• Calculated formula: C37 H42 Br N3 O3 Zr
• SMILES: Br[Zr]12(=C3N(Cc4c(cccc4)O1)[C@@H](c1ccccc1)[C@H](c1ccccc1)N3Cc1ccccc1O2)(N(CC)CC)[O]1CCCC1
• Title of publication: Group 4 metal complexes with new chiral pincer NHC-ligands: synthesis, structure and catalytic activity.
• Authors of publication: Zhao, Ning; Hou, Guohua; Deng, Xuebin; Zi, Guofu; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8261 - 8272
• a: 11.0875 ± 0.0007 Å
• b: 14.6797 ± 0.001 Å
• c: 21.1257 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3438.4 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No