Information card for entry 4073240

Structure parameters

• Formula: C29 H39 Br3 Cl3 N5
• Calculated formula: C29 H39 Br3 Cl3 N5
• SMILES: c1n(cc[n+]1CC[NH2+]CCn1c[n+](cc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Br-].[Br-].[Br-].C(Cl)(Cl)Cl
• Title of publication: Synthesis and NHC Lability of d0Lithium, Yttrium, Titanium, and Zirconium Amido Bis(N-heterocyclic carbene) Complexes
• Authors of publication: Edworthy, Ian S.; Blake, Alexander J.; Wilson, Claire; Arnold, Polly L.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 3684
• a: 10.596 ± 0.002 Å
• b: 11.496 ± 0.002 Å
• c: 14.619 ± 0.003 Å
• α: 95.065 ± 0.003°
• β: 92.839 ± 0.003°
• γ: 100.834 ± 0.003°
• Cell volume: 1738.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No