Information card for entry 7053988

Structure parameters

• Formula: C67.5 H65 Cl4 Fe2 N4 O0.5 P2 Pd2
• Calculated formula: C66 H62 Cl4 Fe2 N4 P2 Pd2
• 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)C)[cH]1[cH]7[cH]8[cH]9C%101)(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: 11.8749 ± 0.0003 Å
• b: 15.7967 ± 0.0004 Å
• c: 16.9843 ± 0.0004 Å
• α: 90°
• β: 100.01 ± 0.002°
• γ: 90°
• Cell volume: 3137.49 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No