Information card for entry 7034172

Structure parameters

• Formula: C163 H136 Er4 N8 O18 S4
• Calculated formula: C149 H120 Er4 N8 O18 S4
• 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: 14.1646 ± 0.0004 Å
• b: 15.2641 ± 0.0004 Å
• c: 16.4794 ± 0.0005 Å
• α: 87.779 ± 0.001°
• β: 89.776 ± 0.001°
• γ: 82.376 ± 0.001°
• Cell volume: 3528.86 ± 0.17 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: 0.0377
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No