Information card for entry 7030960

Structure parameters

• Formula: C53 H49 B2 Cl2 F2 Fe N8 O7 P S
• Calculated formula: C52 H47 B2 F2 Fe N8 O7 P S
• SMILES: [Fe]12345[N]6O[B]7(F)O[N]2=C(C(=[N]3O[B](F)(O[N]1=C(NCc1ccccn1)C=6P(=S)(c1ccccc1)c1ccccc1)O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O(CC)CC
• 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: 11.1261 ± 0.0005 Å
• b: 12.3086 ± 0.0006 Å
• c: 22.0017 ± 0.0011 Å
• α: 77.363 ± 0.004°
• β: 78.582 ± 0.004°
• γ: 64.675 ± 0.003°
• Cell volume: 2638.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No