Information card for entry 1562882

Structure parameters

• Formula: C66 H42 Er N9 O6
• Calculated formula: C66 H42 Er N9 O6
• SMILES: [Er]12345([O]=C(O1)c1ccc(c6cc(nc(c6)c6ncccc6)c6ncccc6)cc1)([n]1ccccc1c1[n]2c(c2[n]4cccc2)cc(c1)c1ccc(C(=O)[O-])cc1)([O]=C(O3)c1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)[O]=C(c1ccc(c2cc3[n]4[Er]67([O]=C(O6)c6ccc(c8cc(nc(c8)c8ncccc8)c8ncccc8)cc6)([n]6ccccc36)([O]=C(O7)c3ccc(c6cc(nc(c6)c6ncccc6)c6ncccc6)cc3)[n]3ccccc3c4c2)cc1)O5
• Title of publication: Construction of monomers and chains assembled by 3d/4f metals and 4′-(4-carboxyphenyl)-2,2′:6′,2″-terpyridine
• Authors of publication: Yang, Juan; Hu, Rui-Xiang; Zhang, Man-Bo
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2012
• Journal volume: 196
• Pages of publication: 398 - 403
• a: 33.794 ± 0.004 Å
• b: 13.7643 ± 0.0016 Å
• c: 12.2604 ± 0.0014 Å
• α: 90°
• β: 109.208 ± 0.001°
• γ: 90°
• Cell volume: 5385.5 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No