Information card for entry 4122080

Structure parameters

• Formula: C36 H32 Fe N3 O2 P2 S2
• Calculated formula: C36 H32 Fe N3 O2 P2 S2
• SMILES: [Fe](N=O)(N=O)(S)S.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iron(III) Bound by Hydrosulfide Anion Ligands: NO-Promoted Stabilization of the [Fe(III)-SH] Motif.
• Authors of publication: Tsou, Chih-Chin; Chiu, Wei-Chun; Ke, Chun-Hung; Tsai, Jia-Chun; Wang, Yun-Ming; Chiang, Ming-Hsi; Liaw, Wen-Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 26
• Pages of publication: 9424 - 9433
• a: 34.5442 ± 0.0008 Å
• b: 9.0153 ± 0.0002 Å
• c: 22.9192 ± 0.0005 Å
• α: 90°
• β: 95.511 ± 0.001°
• γ: 90°
• Cell volume: 7104.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No