Information card for entry 7006596

Structure parameters

• Formula: C82 H106 Br4 Cl0 Cr2 N10 O3
• Calculated formula: C82 H106 Br4 Cr2 N10 O3
• SMILES: CC(C)c1c(c(C(C)C)ccc1)N1C=CN2c3cccc4[n]3[Cr](=C12)(=C1N4C=CN1c1c(cccc1C(C)C)C(C)C)(Br)Br.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: 34.563 ± 0.0007 Å
• b: 34.563 ± 0.0007 Å
• c: 41.0813 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 42501 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2029
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No