Information card for entry 4080289

Structure parameters

• Formula: C33 H53 Er Fe N2 O Si2
• Calculated formula: C33 H53 Er Fe N2 O Si2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N([Er]12([O]3CCCC3)C[C]13=CC=CC=C3)[Si](C(C)(C)C)(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)N2[Si](C)(C)C(C)(C)C
• Title of publication: Synthesis and Characterization of Paramagnetic Lanthanide Benzyl Complexes
• Authors of publication: Huang, Wenliang; Upton, Brianna M.; Khan, Saeed I.; Diaconescu, Paula L.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1379
• a: 9.599 ± 0.003 Å
• b: 17.491 ± 0.005 Å
• c: 20.369 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3419.9 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No