Information card for entry 4316434

Structure parameters

• Formula: C62 H48 Fe N4 O2 P2 S4
• Calculated formula: C62 H48 Fe N4 O2 P2 S4
• SMILES: c1(S[Fe](Sc2sc3c(cccc3)n2)(N=O)N=O)sc2c(cccc2)n1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: New Members of the {Fe(NO)2}10 Dinitrosyliron Complexes Bound with [Thiolate, Thiolate] and [Amide, Amide] Ligations
• Authors of publication: Jheng-Hong Wang; Chien-Hong Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7644 - 7646
• a: 10.6617 ± 0.0002 Å
• b: 36.6398 ± 0.0006 Å
• c: 14.0069 ± 0.0003 Å
• α: 90°
• β: 96.094 ± 0.001°
• γ: 90°
• Cell volume: 5440.77 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No