Information card for entry 4345116

Structure parameters

• Formula: C88 H104 Er2 N8 O8
• Calculated formula: C88 H104 Er2 N8 O8
• SMILES: CC(C)(C)C1=CC(C(C)(C)C)=[O][Er]2345([n]67c8N=c9[n]2%10c(=Nc2[n]%113c(=Nc3c%13c(c(N=c7c7c8cccc7)[n]43[Er]346%10%11(OC(=CC(C(C)(C)C)=[O]3)C(C)(C)C)[O]=C(C(C)(C)C)C=C(O4)C(C)(C)C)cccc%13)c3ccccc23)c2c9cccc2)(O1)OC(=CC(=[O]5)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1
• Title of publication: Modulating Single-Molecule Magnetic Behavior of a Dinuclear Erbium(III) Complex by Solvent Exchange.
• Authors of publication: Ge, Jing-Yuan; Cui, Long; Li, Jing; Yu, Fei; Song, You; Zhang, Yi-Quan; Zuo, Jing-Lin; Kurmoo, Mohamedally
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 336 - 343
• a: 19.1216 ± 0.0007 Å
• b: 17.9485 ± 0.0006 Å
• c: 14.6703 ± 0.0005 Å
• α: 90°
• β: 126.689 ± 0.001°
• γ: 90°
• Cell volume: 4037.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No