Information card for entry 4333138

Structure parameters

• Formula: C58 H84 Ce2 N2 O2
• Calculated formula: C58 H84 Ce2 N2 O2
• SMILES: [c]12([c]3([c]4([c]5([cH]1[Ce]167892345([N]2=[N]8[Ce]348%10%11%12%13%142([c]2([c]3([c]4([cH]8[c]2%14C)C)C)C)([O]2CCCC2)[c]2([cH]%12[c]%11([c]%10([c]2%13C)C)C)C)([O]2CCCC2)[c]2([cH]7[c]6([c]9([c]12C)C)C)C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis, Structure, and15N NMR Studies of Paramagnetic Lanthanide Complexes Obtained by Reduction of Dinitrogen
• Authors of publication: Evans, William J.; Rego, Daniel B.; Ziller, Joseph W.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10790 - 10798
• a: 15.3013 ± 0.0013 Å
• b: 14.1562 ± 0.0012 Å
• c: 25.765 ± 0.002 Å
• α: 90°
• β: 104.115 ± 0.001°
• γ: 90°
• Cell volume: 5412.4 ± 0.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No