Information card for entry 4502980

Structure parameters

• Formula: C66 H64 Cl8 N8 O11 Zn
• Calculated formula: C66 H64 Cl8 N8 O11 Zn
• SMILES: [Zn]([n]1c[nH]c(c1c1ccccc1)c1ccccc1)([n]1c[nH]c(c1c1ccccc1)c1ccccc1)([n]1c[nH]c(c1c1ccccc1)c1ccccc1)[n]1c[nH]c(c1c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.OCC.OCC.O
• Title of publication: A Systematic Evaluation of the Interplay of Weak and Strong Supramolecular Interactions in a Series of Co(II) and Zn(II) Complexes Tuned by Ligand Modification
• Authors of publication: Kounavi, Konstantina A.; Manos, Manolis J.; Moushi, Eleni E.; Kitos, Alexandros A.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 429
• a: 12.7797 ± 0.0003 Å
• b: 12.0442 ± 0.0003 Å
• c: 44.9891 ± 0.0011 Å
• α: 90°
• β: 91.257 ± 0.002°
• γ: 90°
• Cell volume: 6923.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No