Information card for entry 4315725

Structure parameters

• Formula: C28 H28 Cl2 Cu N8 O2
• Calculated formula: C28 H24 Cl2 Cu N8 O2
• SMILES: [Cu]1(Cl)(Cl)([n]2n(Cc3[n]1cccc3)cc(n2)c1ccccc1)[n]1c(Cn2nnc(c2)c2ccccc2)cccc1.O.O
• Title of publication: Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a Pendant Pyridine Substituent
• Authors of publication: Damijana Urankar; Balazs Pinter; Andrej Pevec; Frank De Proft; Iztok Turel; Janez Košmrlj
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4820 - 4829
• a: 8.4365 ± 0.0001 Å
• b: 12.5126 ± 0.0002 Å
• c: 26.1418 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2759.6 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P 21 c a
• Hall space group symbol: P -2ac 2a
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No