Information card for entry 7030136

Structure parameters

• Formula: C44 H36 F6 N8 O10 S2 Zn
• Calculated formula: C44 H36 F6 N8 O10 S2 Zn
• SMILES: [Zn]1234([n]5c(C=[N]1c1ccc(O)cc1)cccc5C=[N]2c1ccc(O)cc1)[n]1c(C=[N]3c2ccc(O)cc2)cccc1C=[N]4c1ccc(O)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC
• Title of publication: Self-sorting of metallosupramolecular DCLs via double-level exchange: amplification in solution and solid state modulation.
• Authors of publication: Dumitru, Florina; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 38
• Pages of publication: 11860 - 11865
• a: 25.5485 ± 0.0011 Å
• b: 8.286 ± 0.0003 Å
• c: 23.8465 ± 0.0011 Å
• α: 90°
• β: 113.144 ± 0.005°
• γ: 90°
• Cell volume: 4641.9 ± 0.4 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.1786
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No