Information card for entry 7023972

Structure parameters

• Formula: C45 H57 N6 Y
• Calculated formula: C45 H57 N6 Y
• SMILES: C(C)(C)N1C(C#Cc2ccccc2)=[N](C(C)C)[Y]231([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: 16.124 ± 0.002 Å
• b: 16.124 ± 0.002 Å
• c: 9.945 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2239.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No