Information card for entry 4327369

Structure parameters

• Formula: C126 H138 Ce8 N54 O66 S12
• Calculated formula: C126 H90 Ce8 N54 O66 S12
• SMILES: C12c3cccc4[n]3[Ce]356([n]7c(C(O3)=[O][Ce]389%10%11([n]%12c(C(=[O][Ce]%13([O]=C%14c%15cccc%16/C(=N/c%17nncs%17)O[Ce]%17%18%19([O]=C%20O[Ce]%21%22%23([n]%24c(C(=[O][Ce](O1)([OH2])([OH2])([O]=C1c%25cccc%26C(=N\c%27nncs%27)\O[Ce]%27%28([n]%25%26)([n]%25c(C(O%27)=[O][Ce]%26%27%29%30([n]%31c(C(=[O]%13)O%26)cccc%31/C(=N/c%13nncs%13)O%27)([n]%13c(C(=[O]%29)O6)cccc%13C(=N\c6nncs6)\O%30)([OH2])[OH2])cccc%25/C(=N/c6nncs6)O%28)(O1)([OH2])([OH2])[O]=C(O%18)c1[n]%17c(ccc1)C(=N\c1nncs1)\O%19)([OH2])([OH2])([OH2])[OH2])O%21)cccc%24C(=N\c1nncs1)\O%22)([n]1c%20cccc1/C(=N/c1nncs1)O%23)([OH2])([OH2])[O]=C(O%10)c1[n]3c(ccc1)C(=N\c1nncs1)\O%11)([n]%15%16)(O%14)([OH2])[OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])O8)cccc%12/C(=N/c1nncs1)O9)([OH2])[OH2])cccc7/C(=N/c1scnn1)O5)([O]=2)(O/C4=N\c1nncs1)([OH2])[OH2].N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: First Octameric Ellipsoid Lanthanide(III) Complexes: Crystal Structure and Nonlinear Optical Absorptive and Refractive Properties
• Authors of publication: Hongwei Hou; Yongli Wei; Yinglin Song; Yaoting Fan; Yu Zhu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1323 - 1327
• a: 26.68 ± 0.004 Å
• b: 26.68 ± 0.004 Å
• c: 21.388 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13185 ± 4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No