Information card for entry 4079586

Structure parameters

• Formula: C31 H36 Br2 F12 N2 O P2 Pd2
• Calculated formula: C31 H36 Br2 F12 N2 O P2 Pd2
• SMILES: [CH]12=[CH]3C(C=CC=C2[n+]2cc(cc(c2)C)C)[Pd]213[Br][Pd]13(C4C(=CC=C[CH]3=[CH]14)[n+]1cc(cc(c1)C)C)[Br]2.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reactions of Nitrogen Donors with Cycloheptatrienylidene Complexes: Metal Coordination versus Nucleophilic Attack on the Carbene Ligand
• Authors of publication: Mantas-Öktem, Kevser; Öfele, Karl; Pöthig, Alexander; Bechlars, Bettina; Herrmann, Wolfgang A.; Kühn, Fritz E.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8249
• a: 22.8075 ± 0.0009 Å
• b: 7.9164 ± 0.0003 Å
• c: 10.481 ± 0.0004 Å
• α: 90°
• β: 96.834 ± 0.002°
• γ: 90°
• Cell volume: 1878.93 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No