Information card for entry 4350004

Structure parameters

• Formula: C54 H54 Co N4 O4 P4 S2
• Calculated formula: C54 H54 Co N4 O4 P4 S2
• SMILES: O1[Co]2(OP(=NP(=[S]2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)([S]=P(N=P1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]=CN(C)C)[O]=CN(C)C
• Title of publication: Field-induced slow relaxation of magnetization in the S = 3/2 octahedral complexes trans-[Co{(OPPh2)(EPPh2)N}2(dmf)2], E = S, Se: effects of Co‒Se vs. Co‒S coordination
• Authors of publication: Ferentinos, Eleftherios; Xu, Meixing; Grigoropoulos, Alexios; Bratsos, Ioannis; Raptopoulou, Catherine P.; Psycharis, Vassilis; Jiang, Shang-Da; Kyritsis, Panayotis
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1405
• a: 9.2942 ± 0.0001 Å
• b: 10.3734 ± 0.0001 Å
• c: 13.3197 ± 0.0002 Å
• α: 89.528 ± 0.001°
• β: 85.318 ± 0.001°
• γ: 84.698 ± 0.001°
• Cell volume: 1274.42 ± 0.03 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No