Information card for entry 4333137

Structure parameters

• Formula: C27 H39 Pr
• Calculated formula: C27 H39 Pr
• SMILES: [Pr]123456789%10%11%12([c]%13([c]7([c]8([c]1([cH]4%13)C)C)C)C)([c]1([c]9([c]%10([c]2([cH]51)C)C)C)C)[c]1([c]%11([c]%12([c]3([cH]61)C)C)C)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: 15.6697 ± 0.0006 Å
• b: 15.6697 ± 0.0006 Å
• c: 16.4894 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3506.4 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0145
• Residual factor for significantly intense reflections: 0.0128
• Weighted residual factors for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No