Information card for entry 7006592

Structure parameters

• Formula: C47 H65 Cl2 N5 O3 V
• Calculated formula: C47 H65 Cl2 N5 O3 V
• SMILES: C1CCC[O]1[V]12(=C3N(c4cccc([n]24)N2C=1N(C=C2)c1c(cccc1C(C)C)C(C)C)C=CN3c1c(cccc1C(C)C)C(C)C)(Cl)Cl.C1CCCO1.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: 10.306 ± 0.003 Å
• b: 32.019 ± 0.011 Å
• c: 13.807 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4556 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1917
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No