Information card for entry 4330048

Structure parameters

• Formula: C26 H29 Fe N3 Pd S2
• Calculated formula: C26 H29 Fe N3 Pd S2
• SMILES: [Pd]12([S]=C(S1)N(C(C)C)C(C)C)n1cccc1C(c1n2ccc1)[c]12[cH]3[Fe]4567891([cH]([cH]24)[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Heteroleptic Dipyrrinato Complexes Containing 5-Ferrocenyldipyrromethene and Dithiocarbamates as Coligands: Selective Chromogenic and Redox Probes
• Authors of publication: Rakesh Kumar Gupta; Rampal Pandey; Roopshikha Singh; Nitin Srivastava; Biswajit Maiti; Satyen Saha; Peizhou Li; Qiang Xu; Daya Shankar Pandey
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8916 - 8930
• a: 15.4391 ± 0.0001 Å
• b: 15.4391 ± 0.0001 Å
• c: 12.1843 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2904.32 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No