Information card for entry 7224445

Structure parameters

• Common name: Erdpq1
• Formula: C20 H22 Cl3 Er N6 O2
• Calculated formula: C20 H22 Cl3 Er N6 O2
• SMILES: c1ccc2c3c(c4ccc[n]5c4c2[n]1[Er]5(Cl)(Cl)(Cl)([O]=CN(C)C)[O]=CN(C)C)nccn3
• Title of publication: Photosensitized samarium(iii) and erbium(iii) complexes of planar N,N-donor heterocyclic bases: crystal structures and evaluation of biological activity
• Authors of publication: Dasari, Srikanth; Abbas, Zafar; Kumar, Priyaranjan; Patra, Ashis K.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4313
• a: 7.8039 ± 0.0008 Å
• b: 12.3957 ± 0.0013 Å
• c: 12.9005 ± 0.0014 Å
• α: 75.916 ± 0.002°
• β: 75.023 ± 0.002°
• γ: 82.22 ± 0.002°
• Cell volume: 1165.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.381
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No