Information card for entry 4321780

Structure parameters

• Formula: C36 H52 Fe2 N4 O4 S6
• Calculated formula: C36 H52 Fe2 N4 O4 S6
• SMILES: CO.CO.[NH]12c3ccccc3S[Fe]3452[NH](CC[S]3CC1)c1c([S]4[Fe]2346[NH](c7c(S3)cccc7)CC[S]6CC[NH]2c2c([S]54)cccc2)cccc1.CO.CO
• Title of publication: Transition-Metal Complexes with Sulfur Ligands. 132.1 Electron-Rich Fe and Ru Complexes with [MN~2~S~3~] Cores Containing the New Pentadentate Ligand 'N~2~H~2~S~3~'^2-^ (= 2,2'-Bis(2-mercaptophenylamino)diethyl Sulfide(2-))
• Authors of publication: Dieter Sellmann; Jürgen Utz; Frank W. Heinemann
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 459 - 466
• a: 9.763 ± 0.003 Å
• b: 10.255 ± 0.004 Å
• c: 11.607 ± 0.006 Å
• α: 114.01 ± 0.04°
• β: 95.03 ± 0.03°
• γ: 95.23 ± 0.03°
• Cell volume: 1047.1 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.1026
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No