Information card for entry 4106195

Structure parameters

• Common name: [SiPipr2SAd]FeCl
• Formula: C40 H55 Cl Fe P2 S Si
• Calculated formula: C40 H55 Cl Fe P2 S Si
• SMILES: [Fe]123([S](C45CC6CC(C5)CC(C4)C6)c4c([Si]1(c1ccccc1[P]3(C(C)C)C(C)C)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)Cl
• Title of publication: Dinitrogen Complexes of Sulfur-Ligated Iron
• Authors of publication: Ayumi Takaoka; Neal P. Mankad; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8440 - 8443
• a: 15.5224 ± 0.0006 Å
• b: 14.0036 ± 0.0005 Å
• c: 17.1234 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3722.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No