Information card for entry 7053986

Structure parameters

• Formula: C44.5 H48 B Cl F4 Fe N2 O0.5 P S
• Calculated formula: C42 H42 B F4 Fe N2 P S
• SMILES: [Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)Cn1c[n+](c2c1cc(c(c2)C)C)Cc1c(cc(cc1C)C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.[B](F)(F)(F)[F-]
• 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: 25.6211 ± 0.0011 Å
• b: 9.1 ± 0.0004 Å
• c: 34.974 ± 0.0013 Å
• α: 90°
• β: 98.942 ± 0.002°
• γ: 90°
• Cell volume: 8055.2 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 10
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No