Information card for entry 7038345

Structure parameters

• Formula: C48.5 H64.5 B2 F2 Fe N6 O10 P2 S2
• Calculated formula: C42.5 H50.5 B2 F2 Fe N6 O10 P2 S2
• Title of publication: Clathrochelates meet phosphorus. New thio- and phosphorylation reactions of an iron(ii) dichloroclathrochelate precursor and preparation of its first phosphorus(iii)-containing macrobicyclic derivative.
• Authors of publication: Artyushin, Oleg I.; Matveeva, Ekaterina V.; Vologzhanina, Anna V.; Voloshin, Yan Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 5328 - 5333
• a: 38.5967 ± 0.0016 Å
• b: 38.5967 ± 0.0016 Å
• c: 23.9936 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 30955 ± 3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 9
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No