Information card for entry 4106773

Structure parameters

• Formula: C62 H54 N2 O8
• Calculated formula: C62 H54 N2 O8
• SMILES: c1(ccc(N(c2ccc(cc2)OC)c2ccc(cc2)C2=CC(=C\3C(=O)OC(=C3)c3ccc(cc3)N(c3ccc(cc3)OC)c3ccc(cc3)OC)\C(=O)O2)cc1)OC.c1c(cccc1)C.c1c(cccc1)C
• Title of publication: Double Lactonization in Triarylamine-Conjugated Dimethyl Diethynylfumarate: Formation of Intensely Colored and Luminescent Quadrupolar Molecules Including a Missing Structural Isomer of Pechmann Dyes
• Authors of publication: Mikihiro Hayashi; Fumiyuki Toshimitsu; Ryota Sakamoto; Hiroshi Nishihara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14518 - 14521
• a: 11.164 ± 0.002 Å
• b: 9.4753 ± 0.0018 Å
• c: 23.56 ± 0.005 Å
• α: 90°
• β: 97.016 ± 0.003°
• γ: 90°
• Cell volume: 2473.6 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No