Information card for entry 7038344

Structure parameters

• Formula: C36 H34 B2 Cl5 F2 Fe N6 O8 P S
• Calculated formula: C34 H30 B2 Cl F2 Fe N6 O8 P S
• 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: 15.441 ± 0.002 Å
• b: 16.407 ± 0.002 Å
• c: 17.367 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4399.8 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 10
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No