Information card for entry 7014540

Structure parameters

• Formula: C54 H54 N4 Ni O4 P4 S2
• Calculated formula: C54 H54 N4 Ni O4 P4 S2
• SMILES: O1[Ni]2([O]=CN(C)C)(OP(=NP(=[S]2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)([S]=P(N=P1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]=CN(C)C
• Title of publication: Conversion of tetrahedral to octahedral structures upon solvent coordination: studies on the M[(OPPh2)(SePPh2)N]2 (M = Co, Ni) and [Ni{(OPPh2)(EPPh2)N}2(dmf)2] (E = S, Se) complexes.
• Authors of publication: Ferentinos, Eleftherios; Maganas, Dimitrios; Raptopoulou, Catherine P.; Terzis, Aris; Psycharis, Vassilis; Robertson, Neil; Kyritsis, Panayotis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 169 - 180
• a: 9.3092 ± 0.0002 Å
• b: 10.3818 ± 0.0002 Å
• c: 13.2729 ± 0.0002 Å
• α: 89.175 ± 0.001°
• β: 85.612 ± 0.001°
• γ: 84.502 ± 0.001°
• Cell volume: 1273.1 ± 0.04 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0251
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No