Information card for entry 7029625

Structure parameters

• Formula: C40 H46 Cl N2 O2
• Calculated formula: C40 H46 Cl N2 O2
• SMILES: C(C)(C)(C)c1c(c(ccc1)CN1[C@H]([C@H](c2ccccc2)[N+](=C1)Cc1c(c(ccc1)C(C)(C)C)O)c1ccccc1)O.[Cl-]
• 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: 10.3062 ± 0.0011 Å
• b: 31.646 ± 0.004 Å
• c: 11.0699 ± 0.0012 Å
• α: 90°
• β: 99.483 ± 0.002°
• γ: 90°
• Cell volume: 3561.1 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No