Information card for entry 4113376

Structure parameters

• Formula: C88 H148 N2 Nd2 O12
• Calculated formula: C88 H148 N2 Nd2 O12
• SMILES: [N]12[Nd]([O]3CCCC3)([O]3CCCC3)([N]=1[Nd]2(Oc1c(cccc1C(C)(C)C)C(C)(C)C)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Dinitrogen Reduction by Tm(II), Dy(II), and Nd(II) with Simple Amide and Aryloxide Ligands
• Authors of publication: William J. Evans; Gaël Zucchi; Joseph W. Ziller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10 - 11
• a: 12.2314 ± 0.0009 Å
• b: 12.9321 ± 0.001 Å
• c: 15.1594 ± 0.0011 Å
• α: 74.053 ± 0.001°
• β: 82.652 ± 0.001°
• γ: 74.06 ± 0.001°
• Cell volume: 2213.4 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No