Information card for entry 4134840

Structure parameters

• Formula: C53 H69 Fe O P2 S4 Si4
• Calculated formula: C53 H69 Fe O P2 S4 Si4
• SMILES: [Fe]1234(Sc5c([P]3(c3cccc([Si](C)(C)C)c3S1)c1ccccc1)cccc5[Si](C)(C)C)Sc1c([P]4(c3cccc([Si](C)(C)C)c3[S]2C)c2ccccc2)cccc1[Si](C)(C)C.O1CCCC1
• Title of publication: Photoinduced NO and HNO Production from Mononuclear {FeNO}⁶ Complex Bearing a Pendant Thiol.
• Authors of publication: Chiang, Chuan-Kuei; Chu, Kai-Ti; Lin, Chia-Chin; Xie, Shi-Rou; Liu, Yu-Chiao; Demeshko, Serhiy; Lee, Gene-Hsiang; Meyer, Franc; Tsai, Ming-Li; Chiang, Ming-Hsi; Lee, Chien-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.6404 ± 0.0003 Å
• b: 17.7643 ± 0.0005 Å
• c: 27.4234 ± 0.0008 Å
• α: 90°
• β: 99.8809 ± 0.0009°
• γ: 90°
• Cell volume: 5586.6 ± 0.3 ų
• Cell temperature: 150 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No