Information card for entry 4027329

Structure parameters

• Formula: C47 H40 N4 O3
• Calculated formula: C47 H40 N4 O3
• SMILES: c1ccc(C2=c3ccc(=C(c4ccc(=C(c5ccccc5)c5ccc(C(=C6C(C(C)C)(O)OC2=N6)c2ccccc2)[nH]5)n4)c2ccccc2)[nH]3)cc1.CO
• Title of publication: meso-Aryl-3-alkyl-2-oxachlorins
• 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: 2012
• Journal volume: 77
• Pages of publication: 6199 - 6207
• a: 9.2644 ± 0.0017 Å
• b: 9.7808 ± 0.0018 Å
• c: 20.85 ± 0.004 Å
• α: 88.078 ± 0.002°
• β: 86.288 ± 0.002°
• γ: 88.819 ± 0.002°
• Cell volume: 1883.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No