Information card for entry 4029397

Structure parameters

• Formula: C35 H40 Cl2 N2 O3
• Calculated formula: C35 H40 Cl2 N2 O3
• SMILES: C(Cl)Cl.c1(ccc(cc1)N(C)C)[C@H]1[C@@H](c2ccc(cc2)OC)[C@@H]([C@@H](c2ccc(cc2)N(C)C)O1)c1ccc(cc1)OC.C(Cl)Cl.c1(ccc(cc1)N(C)C)[C@@H]1[C@H](c2ccc(cc2)OC)[C@H]([C@H](c2ccc(cc2)N(C)C)O1)c1ccc(cc1)OC
• Title of publication: Biomimetic oxidative dimerization of anodically generated stilbene radical cations: effect of aromatic substitution on product distribution and reaction pathways.
• Authors of publication: Hong, Fong-Jiao; Low, Yun-Yee; Chong, Kam-Weng; Thomas, Noel F.; Kam, Toh-Seok
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4528 - 4543
• a: 13.809 ± 0.004 Å
• b: 10.376 ± 0.003 Å
• c: 21.761 ± 0.006 Å
• α: 90°
• β: 94.95 ± 0.006°
• γ: 90°
• Cell volume: 3106.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.3044
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.2509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.667
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No