Information card for entry 4028089

Structure parameters

• Formula: C47 H38 N4 O5 Zn
• Calculated formula: C47 H38 N4 O5 Zn
• SMILES: C12=C(c3ccc4C(=C5C(=O)OC6C(=c7ccc8=C(C(=[N]2[Zn](n78)([N]5=6)(n34)[OH]C)OC1(C(C)C)OC)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 12.5921 ± 0.0004 Å
• b: 12.9701 ± 0.0004 Å
• c: 14.85 ± 0.0005 Å
• α: 111.992 ± 0.001°
• β: 96.561 ± 0.001°
• γ: 97.727 ± 0.001°
• Cell volume: 2192.37 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No