Information card for entry 7034173

Structure parameters

• Formula: C120 H112 Er4 N12 O22 S6
• Calculated formula: C120 H112 Er4 N12 O22 S6
• SMILES: [O]12c3c4c(ns[n]4[Er]45672([O]([Er]289%101([O](c1cccc%11c1[n]%10sn%11)[Er]1%10%11%12%13([OH]2[Er]2%14([O]%10c%10c%15c(ccc%10)ns[n]%12%15)([O]%11c%10c%11c(ccc%10)ns[n]%13%11)([O]4c4c%10c(ccc4)ns[n]2%10)([OH]59)OC(=CC(=[O]%14)c2ccccc2)c2ccccc2)[O]=C(C=C(O1)c1ccccc1)c1ccccc1)OC(=CC(=[O]8)c1ccccc1)c1ccccc1)c1c2c(ccc1)ns[n]62)[O]=C(C=C(O7)c1ccccc1)c1ccccc1)ccc3.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: New NIR-emissive tetranuclear Er(iii) complexes with 4-hydroxo-2,1,3-benzothiadiazolate and dibenzoylmethanide ligands: synthesis and characterization.
• Authors of publication: Sukhikh, Taisiya S.; Bashirov, Denis A.; Kuratieva, Natalia V.; Smolentsev, Anton I.; Bogomyakov, Artem S.; Burilov, Vladimir A.; Mustafina, Asia R.; Zibarev, Andrey V.; Konchenko, Sergey N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5727 - 5734
• a: 14.8263 ± 0.0012 Å
• b: 14.8685 ± 0.0012 Å
• c: 16.6589 ± 0.0014 Å
• α: 65.675 ± 0.002°
• β: 68.993 ± 0.002°
• γ: 64.225 ± 0.002°
• Cell volume: 2940.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No