Information card for entry 4337272

Structure parameters

• Formula: C54 H57 Dy2 N9 O12 S3
• Calculated formula: C54 H57 Dy2 N9 O12 S3
• SMILES: [Dy]123456([O]7[Dy]89%10%11([N](=Cc%12c([O]28)c([O]3C)ccc%12)NC(=[O]9)c2ccccc2)([N](NC(=[O]%11)c2ccccc2)=Cc2c7c([O]5C)ccc2)(N=C=S)[O]6c2c([O]%10C)cccc2C=[N]1NC(=[O]4)c1ccccc1)(N=C=S)N=C=S.OCC.OCC.OCC
• Title of publication: Structural rearrangement through lanthanide contraction in dinuclear complexes.
• Authors of publication: Hutchings, Amy-Jayne; Habib, Fatemah; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 2102 - 2112
• a: 11.6516 ± 0.0003 Å
• b: 14.9787 ± 0.0003 Å
• c: 18.9061 ± 0.0006 Å
• α: 108.702 ± 0.002°
• β: 100.444 ± 0.002°
• γ: 104.145 ± 0.001°
• Cell volume: 2907.02 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No