Information card for entry 4028091

Structure parameters

• Formula: C47 H40 N4 O4
• Calculated formula: C47 H40 N4 O4
• SMILES: c12ccc(C(c3ccccc3)=C3N=C(C(c4ccccc4)=c4ccc(=C(C5=NC(=C1c1ccccc1)[C@@H](O5)OC)c1ccccc1)[nH]4)[C@@](C(C)C)(O3)OC)[nH]2.c12ccc(C(c3ccccc3)=C3N=C(C(c4ccccc4)=c4ccc(=C(C5=NC(=C1c1ccccc1)[C@H](O5)OC)c1ccccc1)[nH]4)[C@](C(C)C)(O3)OC)[nH]2
• 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: 20.5804 ± 0.0004 Å
• b: 9.537 ± 0.0002 Å
• c: 19.1964 ± 0.0004 Å
• α: 90°
• β: 91.8 ± 0.001°
• γ: 90°
• Cell volume: 3765.92 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No