Information card for entry 7019180

Structure parameters

• Chemical name: slh0426/152a
• Formula: C40 H28 Br6 N8 Ni
• Calculated formula: C40 H28 Br6 N8 Ni
• SMILES: c1(c(nc2[n](n1)[Ni]1([n]3c2cccc3)([n]2c(nc(c(c3ccccc3)n2)c2ccccc2)c2[n]1cccc2)([Br][Br]Br)[Br][Br]Br)c1ccccc1)c1ccccc1
• 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: 17.3688 ± 0.0001 Å
• b: 17.3688 ± 0.0001 Å
• c: 13.8272 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4171.32 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No