Information card for entry 7030958

Structure parameters

• Formula: C43 H32 B2 Cl3 F2 Fe N6 O6 P S
• Calculated formula: C43 H32 B2 Cl3 F2 Fe N6 O6 P S
• SMILES: [Fe]12345[N]6O[B@@]7(F)O[N]2=C(C(c2ccccc2)=[N]3O[B@@](F)(O[N]1=C(P(=S)(c1ccccc1)c1ccccc1)C=6Cl)O[N]5=C(C(c1ccccc1)=[N]4O7)c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Clathrochelates meet phosphorus: thiophosphorylation of Fe(ii) dichloroclathrochelate precursor, synthesis of N,S-donor macrobicyclic ligands and their Pd(ii) complexes as potent catalysts of Suzuki cross-coupling reaction.
• Authors of publication: Artyushin, Oleg I.; Odinets, Irina L.; Matveeva, Ekaterina V.; Vologzhanina, Anna V.; Varzatskii, Oleg A.; Lyubimov, Sergey E.; Voloshin, Yan Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 25
• Pages of publication: 9677 - 9689
• a: 12.863 ± 0.003 Å
• b: 12.141 ± 0.003 Å
• c: 14.571 ± 0.004 Å
• α: 90°
• β: 101.508 ± 0.007°
• γ: 90°
• Cell volume: 2229.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No