Information card for entry 4306529

Structure parameters

• Common name: ortho-semidine complex (5a)
• Chemical name: bis(N-methylphenyl-N'-phenyl-o-semidino) 2,4,6-triphenylbenzenethiolatoiron(III)
• Formula: C56 H47 Fe N4 S
• Calculated formula: C56 H47 Fe N4 S
• SMILES: [Fe]12(N(c3c(N1c1ccccc1)cccc3)C)(N(c1c(N2c2ccccc2)cccc1)C)Sc1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Reactivity of a Sterically Hindered Fe(II) Thiolate Dimer with Amines and Hydrazines
• Authors of publication: Michael J. Zdilla; Atul K. Verma; Sonny C. Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11382 - 11390
• a: 11.363 ± 0.002 Å
• b: 19.154 ± 0.004 Å
• c: 21.95 ± 0.004 Å
• α: 90°
• β: 112.67 ± 0.03°
• γ: 90°
• Cell volume: 4408.3 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No