Information card for entry 7012239

Structure parameters

• Common name: 00SKL025
• Formula: C22 H28 Br N3 Pd
• Calculated formula: C22 H28 Br N3 Pd
• SMILES: [Pd]1(Br)(C)[n]2ccccc2CN2C=1N(C=C2)c1c(C(C)C)cccc1C(C)C
• Title of publication: Functionalised and chelate heterocyclic carbene complexes of palladium; synthesis and structural studiesElectronic supplementary information (ESI) available: crystallographic data and ORTEP plots for complexes 4, 7, 8 and 13. See http://www.rsc.org/suppdata/dt/b2/b209231j/
• Authors of publication: Tulloch, Arran A. D.; Winston, Scott; Danopoulos, Andreas A.; Eastham, Graham; Hursthouse, Michael B.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 699
• a: 7.7981 ± 0.0001 Å
• b: 21.8591 ± 0.0002 Å
• c: 13.4878 ± 0.0001 Å
• α: 90°
• β: 90.6°
• γ: 90°
• Cell volume: 2299 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No