Information card for entry 4309345

Structure parameters

• Formula: C44 H36 Fe N3 O2 P2 S4
• Calculated formula: C44 H36 Fe N3 O2 P2 S4
• SMILES: c1(ccccc1)[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.N(=O)[Fe](Sc1cccs1)(N=O)Sc1cccs1
• Title of publication: Dinitrosyl Iron Complexes (DNICs) [L2Fe(NO)2]- (L = Thiolate): Interconversion among {Fe(NO)2}9 DNICs, {Fe(NO)2}10 DNICs, and [2Fe-2S] Clusters, and the Critical Role of the Thiolate Ligands in Regulating NO Release of DNICs
• Authors of publication: Fu-Te Tsai; Show-Jen Chiou; Ming-Che Tsai; Ming-Li Tsai; Hsiao-Wen Huang; Ming-Hsi Chiang; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5872 - 5881
• a: 16.3528 ± 0.0008 Å
• b: 14.7812 ± 0.0007 Å
• c: 17.5642 ± 0.0009 Å
• α: 90°
• β: 100.868 ± 0.001°
• γ: 90°
• Cell volume: 4169.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No