Information card for entry 7005572

Structure parameters

• Formula: C68 H76 B2 N6
• Calculated formula: C68 H76 B2 N6
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)(C)n1cc[n+](c1)CCNCCn1cc[n+](c1)C(C)(C)C.C(#N)C
• Title of publication: Structural variation, dynamics, and catalytic application of palladium(II) complexes of di-N-heterocyclic carbene-amine ligands.
• Authors of publication: Houghton, Jennifer; Dyson, Gavin; Douthwaite, Richard E.; Whitwood, Adrian C.; Kariuki, Benson M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 28
• Pages of publication: 3065 - 3073
• a: 11.6678 ± 0.0007 Å
• b: 13.3876 ± 0.0008 Å
• c: 18.3438 ± 0.0011 Å
• α: 86.42 ± 0.002°
• β: 80.429 ± 0.001°
• γ: 89.483 ± 0.001°
• Cell volume: 2820 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No