Information card for entry 4106968

Structure parameters

• Formula: C36 H55 Fe N2 P3 Si
• Calculated formula: C36 H55 Fe N2 P3 Si
• SMILES: [FeH]123([P](c4ccccc4[Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1ccccc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)[N]#N
• Title of publication: A Nonclassical Dihydrogen Adduct of S=1/2 Fe(I)
• Authors of publication: Yunho Lee; R. Adam Kinney; Brian M. Hoffman; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16366 - 16369
• a: 36.6124 ± 0.0008 Å
• b: 11.7648 ± 0.0002 Å
• c: 17.2209 ± 0.0003 Å
• α: 90°
• β: 104.186 ± 0.001°
• γ: 90°
• Cell volume: 7191.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No