Information card for entry 4104722

Structure parameters

• Formula: C50 H63 Fe N4 Sc Si2
• Calculated formula: C50 H63 Fe N4 Sc Si2
• SMILES: [Sc]1(N([Si](C)(C(C)(C)C)C)[c]23[Fe]456789%10%11[cH]2[cH]6[cH]8[cH]%113)(N([Si](C(C)(C)C)(C)C)[c]27[cH]5[cH]4[cH]9[cH]%102)[n]2c(c3ccccc3)cccc2C2N1C(C)=Cc3ccccc23.c1(ccccc1)C
• Title of publication: Reactions of Group III Biheterocyclic Complexes
• Authors of publication: Colin T. Carver; Diego Benitez; Kevin L. Miller; Bryan N. Williams; Ekaterina Tkatchouk; William A. Goddard; Paula L. Diaconescu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10269 - 10278
• a: 16.1271 ± 0.0019 Å
• b: 10.5039 ± 0.0013 Å
• c: 27.189 ± 0.003 Å
• α: 90°
• β: 95.68 ± 0.001°
• γ: 90°
• Cell volume: 4583.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1209
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No