Information card for entry 4079589

Structure parameters

• Formula: C22 H24 Br4 N4 O2 Pd3
• Calculated formula: C22 H24 Br4 N4 O2 Pd3
• SMILES: [Pd]12345([Pd]6789%10([Pd]%11%12%131(Br)([CH]1[CH]8=[CH]7C6(n6c[n+](cc6)C)[CH]3=[CH]2[CH]%11=1)[CH]1=[C]%13(n2c[n+](cc2)C)[CH]%10=[CH]9[CH]5=[CH]4C%121)Br)Br.[Br-].O.O
• 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: 7.6656 ± 0.0002 Å
• b: 14.1637 ± 0.0003 Å
• c: 24.7041 ± 0.0006 Å
• α: 90°
• β: 92.9724 ± 0.001°
• γ: 90°
• Cell volume: 2678.6 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No