Information card for entry 7038296

Structure parameters

• Formula: C38 H24 F12 Hg3 N2 Ni O4
• Calculated formula: C38 H24 F12 Hg3 N2 Ni O4
• SMILES: [Hg]1c2c(c(c(c(c2[Hg]c2c(c(c(c(c2[Hg]c2c(c(c(c(c12)F)F)F)F)F)F)F)F)F)F)F)F.[Ni]123[N](=Cc4c(cccc4)O2)CC[N]1=Cc1ccccc1O3.O1CCCC1.O
• Title of publication: Supramolecular aggregation of Ni(salen) with (C6F5)2Hg and [o-C6F4Hg]3.
• Authors of publication: Tsunoda, Mitsukimi; Fleischmann, Martin; Jones, J. Stuart; Bhuvanesh, Nattamai; Scheer, Manfred; Gabbaï, François P
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 5045 - 5051
• a: 11.4187 ± 0.0012 Å
• b: 23.393 ± 0.002 Å
• c: 13.9436 ± 0.0014 Å
• α: 90°
• β: 92.548 ± 0.002°
• γ: 90°
• Cell volume: 3720.9 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No