Information card for entry 7023973

Structure parameters

• Formula: C45 H57 Er N6
• Calculated formula: C45 H57 Er N6
• SMILES: C1(C#Cc2ccccc2)=[N](C(C)C)[Er]23(N1C(C)C)([N](C(C)C)=C(C#Cc1ccccc1)N3C(C)C)[N](C(C)C)=C(C#Cc1ccccc1)N2C(C)C
• Title of publication: Half-sandwich bis(propiolamidinate) rare-earth metal complexes: synthesis, structure and dissociation of the cyclopentadienyl ligand via competition with an amidinate.
• Authors of publication: Xu, Ling; Wang, Yu-Chen; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 47
• Pages of publication: 16466 - 16469
• a: 16.263 ± 0.002 Å
• b: 16.263 ± 0.002 Å
• c: 10.028 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2296.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No