Information card for entry 1544759

Structure parameters

• Common name: Compound 2'
• Chemical name: [SiP(NMe)3]FeN2
• Formula: C33 H45 Cl0 Fe N5 P3 Si
• Calculated formula: C33 H45 Fe N5 P3 Si
• SMILES: [Fe]123([P]4(CCN(CC4)C)c4c([Si]3(c3c([P]52CCN(CC5)C)cccc3)c2c([P]31CCN(CC3)C)cccc2)cccc4)[N]#N
• Title of publication: Exploring secondary-sphere interactions in Fe-N x H y complexes relevant to N2 fixation.
• Authors of publication: Creutz, Sidney E.; Peters, Jonas C.
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2321 - 2328
• a: 10.6457 ± 0.0005 Å
• b: 19.2443 ± 0.0009 Å
• c: 16.2208 ± 0.0008 Å
• α: 90°
• β: 91.27 ± 0.003°
• γ: 90°
• Cell volume: 3322.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No