Information card for entry 7014541

Structure parameters

• Formula: C54 H54 N4 Ni O4 P4 Se2
• Calculated formula: C54 H54 N4 Ni O4 P4 Se2
• SMILES: N(C=[O][Ni]12(OP(c3ccccc3)(c3ccccc3)=NP(=[Se]2)(c2ccccc2)c2ccccc2)(OP(c2ccccc2)(c2ccccc2)=NP(=[Se]1)(c1ccccc1)c1ccccc1)[O]=CN(C)C)(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: 9.326 ± 0.004 Å
• b: 10.505 ± 0.005 Å
• c: 13.5 ± 0.006 Å
• α: 88.89 ± 0.01°
• β: 86.33 ± 0.01°
• γ: 85.3 ± 0.01°
• Cell volume: 1315.3 ± 1 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: 0.0458
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1088
• 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