Information card for entry 7053989

Structure parameters

• Formula: C42.5 H43 Cl2 Fe N2 O0.5 P Pd
• Calculated formula: C42 H41 Cl2 Fe N2 P Pd
• SMILES: [Pd]1(Cl)(Cl)[P]([c]23[cH]4[Fe]56789%102([c]3([cH]5[cH]46)CN2C=1N(c1c2cc(c(c1)C)C)Cc1c(cc(cc1C)C)C)[cH]1[cH]%10[cH]9[cH]8[cH]71)(c1ccccc1)c1ccccc1
• Title of publication: Palladium(ii) complexes with planar chiral ferrocenyl phosphane‒(benz)imidazol-2-ylidene ligands
• Authors of publication: Loxq, Pauline; Debono, Nathalie; Gülcemal, Süleyman; Daran, Jean-Claude; Manoury, Eric; Poli, Rinaldo; Çetinkaya, Bekir; Labande, Agnès
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 338
• a: 10.6863 ± 0.0008 Å
• b: 13.7235 ± 0.0009 Å
• c: 13.9621 ± 0.0009 Å
• α: 75.975 ± 0.006°
• β: 77.655 ± 0.006°
• γ: 70.728 ± 0.006°
• Cell volume: 1855.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No