Information card for entry 4107126

Structure parameters

• Formula: C42 H70 B Fe N2 P3 Si2
• Calculated formula: C42 H70 B Fe N2 P3 Si2
• SMILES: [Fe]1([P](c2c(cccc2)[B]2([N]1=P(C(C)C)(c1c2cccc1)C(C)C)c1c(P(C(C)C)C(C)C)cccc1)(C(C)C)C(C)C)N1[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: 23.4418 ± 0.001 Å
• b: 9.6272 ± 0.0004 Å
• c: 22.5854 ± 0.0009 Å
• α: 90°
• β: 116.834 ± 0.002°
• γ: 90°
• Cell volume: 4548.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No