Information card for entry 7006595

Structure parameters

• Formula: C39 H49 Cl3 N5 O Ti
• Calculated formula: C39 H49 Cl3 N5 O Ti
• SMILES: C12N(C=CN1c1cccc3[n]1[Ti]=2(=C1N3C=CN1c1c(C(C)C)cccc1C(C)C)(Cl)(Cl)Cl)c1c(cccc1C(C)C)C(C)C.C1CCCO1
• Title of publication: 'Pincer' dicarbene complexes of some early transition metals and uranium.
• Authors of publication: Pugh, David; Wright, Joseph A.; Freeman, Sandra; Danopoulos, Andreas A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 6
• Pages of publication: 775 - 782
• a: 10.8984 ± 0.0008 Å
• b: 18.7455 ± 0.0011 Å
• c: 18.6503 ± 0.0014 Å
• α: 90°
• β: 93.343 ± 0.003°
• γ: 90°
• Cell volume: 3803.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1847
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No