Information card for entry 7116868

Structure parameters

• Formula: C28 H26 Er N5 O13
• Calculated formula: C28 H26 Er N5 O13
• Title of publication: Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a combined experimental and theoretical study
• Authors of publication: Das, Chinmoy; Upadhyay, Apoorva; Vaidya, Shefali; Singh, Saurabh Kumar; Rajaraman, Gopalan; Shanmugam, Maheswaran
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 28
• Pages of publication: 6137 - 6140
• a: 17.572 ± 0.005 Å
• b: 54.043 ± 0.016 Å
• c: 9.58 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9098 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No