Information card for entry 4028088

Structure parameters

• Formula: C48.5 H38.5 N4.5 O4
• Calculated formula: C48.5 H38.5 N4.5 O4
• SMILES: c12C(=C3N=C(C(=c4[nH]c(cc4)=C(C4=NC(=C(c(cc1)[nH]2)c1ccccc1)OC4=O)c1ccccc1)c1ccccc1)C(O3)(OC)C(C)C)c1ccccc1.n1ccccc1
• Title of publication: Oxazolochlorins. 9.meso-Tetraphenyl-2-oxabacteriochlorins and meso-Tetraphenyl-2,12/13-dioxabacteriochlorins(1)
• Authors of publication: Junichi Ogikubo; Eileen Meehan; James T. Engle; Christopher J. Ziegler; Christian Brückner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2840 - 2852
• a: 23.6921 ± 0.0005 Å
• b: 13.748 ± 0.0003 Å
• c: 25.7494 ± 0.0008 Å
• α: 90°
• β: 117.234 ± 0.001°
• γ: 90°
• Cell volume: 7457.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No