Information card for entry 4330046

Structure parameters

• Formula: C26 H29 Fe N3 Ni S2
• Calculated formula: C26 H29 Fe N3 Ni S2
• SMILES: [Ni]12([S]=C(S1)N(C(C)C)C(C)C)n1c(C([c]34[cH]5[Fe]6789%10%113([cH]5[cH]7[cH]46)[cH]3[cH]%11[cH]%10[cH]9[cH]83)c3n2ccc3)ccc1
• 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: 15.394 ± 0.002 Å
• b: 15.394 ± 0.002 Å
• c: 12.146 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2878.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1072
• 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