Information card for entry 7038346

Structure parameters

• Formula: C45 H36 B2 Cl7 F2 Fe N6 O6 P
• Calculated formula: C45 H36 B2 Cl7 F2 Fe N6 O6 P
• SMILES: [Fe]12345[N]6O[B]7(F)O[N]2=C(C(=[N]3OB(F)(O[N]1=C(C=6P(c1ccccc1)c1ccccc1)Cl)O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl
• 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: 16.4722 ± 0.0003 Å
• b: 12.3493 ± 0.0002 Å
• c: 30.3441 ± 0.0006 Å
• α: 90°
• β: 126.47 ± 0.001°
• γ: 90°
• Cell volume: 4963.81 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No