Information card for entry 4087693

Structure parameters

• Formula: C45 H32 Co N3 O Pd
• Calculated formula: C45 H32 Co N3 O Pd
• SMILES: [Pd]12([c]34[Co]56789%10([c]3(C(=O)N1c1c3[n]2cccc3ccc1)[cH]7[cH]6[cH]45)[C]1(=[C]8([C]9(=[C]%101c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[N]#CC
• Title of publication: Palladacycles Based on 8-Aminoquinoline Carboxamides of Cobalt and Iron Sandwich Compounds and a New Method to α-Alkylate Cp Rings of Metal Sandwich Carboxamides
• Authors of publication: Singh, Jatinder; Deb, Mayukh; Elias, Anil J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 4946
• a: 9.4178 ± 0.0018 Å
• b: 11.198 ± 0.002 Å
• c: 19.541 ± 0.004 Å
• α: 105.394 ± 0.004°
• β: 94.066 ± 0.004°
• γ: 98.241 ± 0.004°
• Cell volume: 1953.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No