Information card for entry 4080287

Structure parameters

• Formula: C52 H92 Fe2 I2 N4 Nd2 O2 Si4
• Calculated formula: C52 H92 Fe2 I2 N4 Nd2 O2 Si4
• SMILES: C1CCC[O]1[Nd]12(N([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]3[cH]%10[cH]9[cH]84)N1[Si](C)(C)C(C)(C)C)[Si](C(C)(C)C)(C)C)[I][Nd]1([I]2)(N([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]7[cH]9[cH]8[cH]23)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[O]1CCCC1
• 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: 14.855 ± 0.006 Å
• b: 13.701 ± 0.006 Å
• c: 15.412 ± 0.007 Å
• α: 90°
• β: 91.046 ± 0.005°
• γ: 90°
• Cell volume: 3136 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No