Information card for entry 4070412

Structure parameters

• Formula: C39 H54 Er I N2 O2 P2 Si2
• Calculated formula: C39 H54 Er I N2 O2 P2 Si2
• SMILES: [Er]12(=C(P(=[N]2[Si](C)(C)C)(c2ccccc2)c2ccccc2)P(=[N]1[Si](C)(C)C)(c1ccccc1)c1ccccc1)([O]1CCCC1)([O]1CCCC1)I
• Title of publication: Heteroleptic [M(CH2C6H5)2(I)(THF)3] Complexes (M = Y or Er): Remarkably Stable Precursors to Yttrium and Erbium T-Shaped Carbenes
• Authors of publication: Mills, David P.; Wooles, Ashley J.; McMaster, Jonathan; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6771
• a: 12.6861 ± 0.0004 Å
• b: 17.9166 ± 0.0005 Å
• c: 19.2882 ± 0.0006 Å
• α: 90°
• β: 96.902 ± 0.002°
• γ: 90°
• Cell volume: 4352.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0274
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No