Information card for entry 4509525

Structure parameters

• Formula: C44 H40 F6 N10 O13 S2 Zn
• Calculated formula: C44 H40 F6 N10 O13 S2 Zn
• SMILES: [Zn]1234([n]5c(C=[N]1NC(=[O]2)c1ccccc1)cccc5C=[N]3NC(=[O]4)c1ccccc1)([OH2])[OH2].C(F)(F)(S(=O)(=O)[O-])F.S(=O)(=O)(C(F)(F)F)[O-].c1(C(=O)N\N=C\c2nc(/C=N\NC(=O)c3ccccc3)ccc2)ccccc1.O
• Title of publication: Metallosupramolecular Architectures of Pseudoterpyridine-Type Ligands and ZnIIMetal Ions
• Authors of publication: Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; Petit, Eddy; Lee, Arie van der
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 2917
• a: 11.0531 ± 0.0008 Å
• b: 15.7333 ± 0.0009 Å
• c: 15.8447 ± 0.0012 Å
• α: 106.704 ± 0.003°
• β: 106.742 ± 0.003°
• γ: 96.247 ± 0.004°
• Cell volume: 2471.5 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0777
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0861
• Diffraction radiation wavelength: 0.50915 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No