Information card for entry 4330045

Structure parameters

• Formula: C24 H25 Fe N3 Ni S2
• Calculated formula: C24 H25 Fe N3 Ni S2
• SMILES: [Ni]12(n3cccc3C(c3n1ccc3)[c]13[cH]4[Fe]56789%101([cH]3[cH]5[cH]46)[cH]1[cH]7[cH]%10[cH]8[cH]91)[S]=C(N(CC)CC)S2
• 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: 14.722 ± 0.003 Å
• b: 13.733 ± 0.003 Å
• c: 25.207 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5096.3 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No