Information card for entry 2311968

Structure parameters

• Chemical name: Di-μ-bromido-bis{[1-(cyclohepta-2,4,6-trien-2-yl-1-ylidene-κ<i>C</i>^1^)-3-(2,6-diisopropylphenyl)imidazol-4-in-2-ylidene]palladium(II)} bis(pentaiodide) dichloromethane monosolvate
• Formula: C45 H50 Br2 Cl2 I10 N4 Pd2
• Calculated formula: C44 H48 Br2 I10 N4 Pd2
• SMILES: C12C(=CC=CC=C1)N1C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[Pd]1=2[Br][Pd]2(=C3C(=CC=CC=C3)N3C=2N(c2c(C(C)C)cccc2C(C)C)C=C3)[Br]1.I[I][I-][I]I.I[I][I-][I]I
• Title of publication: Dimerization of a mixed-carbene Pd^II dibromide complex by elemental iodine.
• Authors of publication: Jandl, Christian; Pöthig, Alexander
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1131 - 1136
• a: 9.1277 ± 0.001 Å
• b: 13.5001 ± 0.0016 Å
• c: 14.6344 ± 0.0017 Å
• α: 113.316 ± 0.003°
• β: 103.239 ± 0.003°
• γ: 100.711 ± 0.003°
• Cell volume: 1533 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No