Information card for entry 7019181

Structure parameters

• Formula: C56 H48 N8 Ni O4 P2 S4
• Calculated formula: C56 H48 N8 Ni O4 P2 S4
• SMILES: COP(c1ccc(cc1)OC)(S[Ni]12([n]3nc(c(nc3c3[n]2cccc3)c2ccccc2)c2ccccc2)([n]2ccccc2c2[n]1nc(c(n2)c1ccccc1)c1ccccc1)SP(c1ccc(cc1)OC)(OC)=S)=S
• Title of publication: Reactivity of phosphonodithioato-dppt Ni(II) mixed ligand complexes with halogens: first example of a metal-coordinating tribromide anion.
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Coles Neé Huth, Susanne L; Devillanova, Francesco A.; Hursthouse, Michael B.; Isaia, Francesco; Lippolis, Vito
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 6611 - 6613
• a: 9.2767 ± 0.0011 Å
• b: 10.467 ± 0.002 Å
• c: 15.0969 ± 0.0013 Å
• α: 79.283 ± 0.013°
• β: 84.701 ± 0.008°
• γ: 65.476 ± 0.016°
• Cell volume: 1310.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No