Information card for entry 4107125

Structure parameters

• Formula: C47 H79 B Fe N3 P3 Si2
• Calculated formula: C47 H79 B Fe N3 P3 Si2
• SMILES: [Fe]1([P](C(C)C)(C(C)C)c2c(cccc2)B(c2c(P(C(C)C)C(C)C)cccc2)c2ccccc2[P]1(C(C)C)C(C)C)(C#[N]C(C)(C)C)=NN1[Si](C)(C)CC[Si]1(C)C
• Title of publication: N2 Functionalization at Iron Metallaboratranes
• Authors of publication: Marc-Etienne Moret; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18118 - 18121
• a: 11.2149 ± 0.0005 Å
• b: 24.117 ± 0.001 Å
• c: 37.5403 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10153.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No