Information card for entry 4514157

Structure parameters

• Formula: C28 H34 Cu N2 O2
• Calculated formula: C28 H34 Cu N2 O2
• SMILES: [Cu]123OC4=C(C=[N]3c3c([N]2=CC2=C(O1)[C@@]1(CC[C@H]2C1(C)C)C)cccc3)[C@H]1CC[C@@]4(C1(C)C)C
• Title of publication: Combinatorial Synthesis of Acacen-Type Ligands and Their Coordination Compounds.
• Authors of publication: Tomažin, Urša; Grošelj, Uroš; Počkaj, Marta; Požgan, Franc; Štefane, Bogdan; Svete, Jurij
• Journal of publication: ACS combinatorial science
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 386 - 396
• a: 12.4654 ± 0.0002 Å
• b: 14.3184 ± 0.0003 Å
• c: 14.1523 ± 0.0003 Å
• α: 90°
• β: 93.932 ± 0.001°
• γ: 90°
• Cell volume: 2520.02 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No