Information card for entry 4514156

Structure parameters

• Formula: C36 H36 N2 O2
• Calculated formula: C36 H36 N2 O2
• SMILES: O=C(Cc1ccccc1)/C(c1ccccc1)=C\NCCCCN/C=C(/c1ccccc1)C(=O)Cc1ccccc1
• 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: 8.7645 ± 0.0003 Å
• b: 11.9515 ± 0.0005 Å
• c: 15.6337 ± 0.0008 Å
• α: 111.859 ± 0.004°
• β: 95.746 ± 0.003°
• γ: 91.269 ± 0.003°
• Cell volume: 1509.1 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No