Information card for entry 4122082

Structure parameters

• Formula: C36 H32 Fe N P2 S3
• Calculated formula: C36 H32 Fe N P2 S3
• 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: 21.6245 ± 0.0011 Å
• b: 13.2431 ± 0.0007 Å
• c: 23.8643 ± 0.0011 Å
• α: 90°
• β: 102.949 ± 0.0012°
• γ: 90°
• Cell volume: 6660.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No