Information card for entry 4107123

Structure parameters

• Formula: C41.5 H68 B Fe N2 P3 Si
• Calculated formula: C41.5 H68 B Fe N2 P3 Si
• SMILES: [Fe]123([P](c4c([B]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1ccccc1[P]2(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C)N=N[Si](C)(C)C.CCCCC
• 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: 10.7723 ± 0.0005 Å
• b: 11.3518 ± 0.0005 Å
• c: 20.438 ± 0.0009 Å
• α: 78.098 ± 0.002°
• β: 78.462 ± 0.002°
• γ: 62.107 ± 0.002°
• Cell volume: 2145.87 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No