Information card for entry 7705649

Structure parameters

• Formula: C27 H39 Br Cl0 I N7 O3 Pd
• Calculated formula: C27 H29 Br I N7 O3 Pd
• SMILES: C1(=O)N(C(=O)c2c(n1C)nc(n2CCCN1C(N(C=C1)C)=[Pd]1(c2ccccc2C[N]1(C)C)Br)I)C.[O](CC)CC
• Title of publication: Chemoselective synthesis of heterobimetallic bis-NHC complexes.
• Authors of publication: Dutschke, Patrick D.; Bente, Stefanie; Daniliuc, Constantin G.; Kinas, Jenny; Hepp, Alexander; Hahn, F. Ekkehardt
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 14388 - 14392
• a: 9.8319 ± 0.0003 Å
• b: 12.6068 ± 0.0003 Å
• c: 25.4524 ± 0.0007 Å
• α: 90°
• β: 97.735 ± 0.002°
• γ: 90°
• Cell volume: 3126.09 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No