Information card for entry 7030959

Structure parameters

• Formula: C48 H44 B2 Cl4 F2 Fe N7 O6 P S
• Calculated formula: C48 H44 B2 Cl4 F2 Fe N7 O6 P S
• 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: 16.6296 ± 0.0016 Å
• b: 12.3689 ± 0.0012 Å
• c: 32.241 ± 0.003 Å
• α: 90°
• β: 130.445 ± 0.002°
• γ: 90°
• Cell volume: 5046.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• 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: 0.16
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No