Information card for entry 4502081

Structure parameters

• Formula: C14 H15 Cl3 N4 O Pd
• Calculated formula: C14 H13 Cl3 N4 O Pd
• SMILES: [Pd](Cl)(Cl)(Cl)[n]1nn(Cc2[nH+]cccc2)cc1c1ccccc1.O
• Title of publication: Pyridyl Conjugated 1,2,3-Triazole is a Versatile Coordination Ability Ligand Enabling Supramolecular Associations
• Authors of publication: Urankar, Damijana; Pevec, Andrej; Turel, Iztok; Košmrlj, Janez
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 4920
• a: 8.1712 ± 0.0002 Å
• b: 12.0902 ± 0.0004 Å
• c: 18.5416 ± 0.0005 Å
• α: 90°
• β: 102.192 ± 0.0017°
• γ: 90°
• Cell volume: 1790.44 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No