Information card for entry 4502978

Structure parameters

• Formula: C31 H26 Br2 Cl2 N4 Zn
• Calculated formula: C31 H26 Br2 Cl2 N4 Zn
• SMILES: c1[nH]c(c(c2ccccc2)[n]1[Zn]([n]1c[nH]c(c1c1ccccc1)c1ccccc1)(Br)Br)c1ccccc1.C(Cl)Cl
• 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: 16.325 ± 0.0008 Å
• b: 9.8402 ± 0.0006 Å
• c: 19.4897 ± 0.001 Å
• α: 90°
• β: 105.113 ± 0.005°
• γ: 90°
• Cell volume: 3022.6 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No