Information card for entry 7025311

Structure parameters

• Formula: C54 H72 N6 O2 Y2
• Calculated formula: C54 H72 N6 O2 Y2
• SMILES: CC1=C[C]23=[CH2][Y]456783([C@H]3c9cccc[n]9[Y]9%10%115(N1c1c(cccc1C(C)C)C(C)C)([N]243)([O]1CCCC1)[C](C=C(C)N6c1c(cccc1C(C)C)C(C)C)(=[CH2]9)[N]7%11[C@H]%10c1cccc[n]81)[O]1CCCC1
• Title of publication: Single, double and triple deprotonation of a beta-diketimine bearing pendant pyridyl group and the corresponding rare-earth metal complexes.
• Authors of publication: Xu, Xin; Chen, Yaofeng; Zou, Gang; Sun, Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3952 - 3958
• a: 10.2136 ± 0.0013 Å
• b: 11.1187 ± 0.0014 Å
• c: 13.3747 ± 0.0017 Å
• α: 68.788 ± 0.002°
• β: 84.92 ± 0.002°
• γ: 65.451 ± 0.002°
• Cell volume: 1284.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No