Information card for entry 4333431

Structure parameters

• Formula: C60 H44 F6 N8 O6 S2 Zn
• Calculated formula: C60 H44 F6 N8 O6 S2 Zn
• SMILES: [Zn]1234([n]5c(C=[N]1c1ccc6c(c1)cccc6)cccc5C=[N]2c1ccc2c(c1)cccc2)[N](=Cc1[n]3c(C=[N]4c2cc3c(cc2)cccc3)ccc1)c1cc2c(cc1)cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.CC#N
• Title of publication: Self-Optimizing Charge-Transfer Energy Phenomena in Metallosupramolecular Complexes by Dynamic Constitutional Self-Sorting
• Authors of publication: Legrand, Yves-Marie; van der Lee, Arie; Barboiu, Mihail
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9540 - 9547
• a: 14.2348 ± 0.0012 Å
• b: 14.6217 ± 0.0011 Å
• c: 15.3715 ± 0.0013 Å
• α: 106.773 ± 0.007°
• β: 95.178 ± 0.007°
• γ: 113.363 ± 0.007°
• Cell volume: 2734.8 ± 0.5 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.0913
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No