Information card for entry 7053987

Structure parameters

• Formula: C39.5 H43 Cl5 Fe N2 O0.5 P Pd
• Calculated formula: C37 H33 Cl4 Fe N2 P Pd
• SMILES: [Pd]1([P]([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)CN2C=1N(C=C2)Cc1c(cc(cc1C)C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)Cl
• 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: 31.0431 ± 0.001 Å
• b: 9.7619 ± 0.0003 Å
• c: 12.6606 ± 0.0004 Å
• α: 90°
• β: 95.076 ± 0.002°
• γ: 90°
• Cell volume: 3821.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No