Information card for entry 4028092

Structure parameters

• Formula: C49 H44 N4 O3
• Calculated formula: C49 H44 N4 O3
• SMILES: c12ccc(C(=C3[C@@H](OC)OC(C(c4ccccc4)=c4ccc(=C(c5ccccc5)C5=NC(=C1c1ccccc1)C(C(C)C)(C(C)C)O5)[nH]4)=N3)c1ccccc1)[nH]2.c12ccc(C(=C3[C@H](OC)OC(C(c4ccccc4)=c4ccc(=C(c5ccccc5)C5=NC(=C1c1ccccc1)C(C(C)C)(C(C)C)O5)[nH]4)=N3)c1ccccc1)[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: 20.332 ± 0.0005 Å
• b: 11.1841 ± 0.0003 Å
• c: 18.4019 ± 0.0005 Å
• α: 90°
• β: 109.587 ± 0.001°
• γ: 90°
• Cell volume: 3942.36 ± 0.18 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: 0.0904
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2563
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No