Information card for entry 4308846

Structure parameters

• Formula: C48 H38 Fe2 N4 O3 P2 S4
• Calculated formula: C48 H38 Fe2 N4 O3 P2 S4
• SMILES: [Fe]1234([Fe]([S]2c2c(S1)cccc2)([S]4c1c(S3)cccc1)(N=O)N=O)N=O.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Homodinuclear Iron Thiolate Nitrosyl Compounds [(ON)Fe(S,S-C6H4)2Fe(NO)2]- and [(ON)Fe(SO2,S-C6H4)(S,S-C6H4)Fe(NO)2]- with {Fe(NO)}7-{Fe(NO)2}9 Electronic Coupling: New Members of a Class of Dinitrosyl Iron Complexes
• Authors of publication: Hao-Wen Chen; Chin-Wei Lin; Chiao-Chun Chen; Li-Bo Yang; Ming-Hsi Chiang; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3226 - 3232
• a: 10.3579 ± 0.0004 Å
• b: 24.8932 ± 0.0011 Å
• c: 18.2655 ± 0.0008 Å
• α: 90°
• β: 93.884 ± 0.001°
• γ: 90°
• Cell volume: 4698.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No