Information card for entry 4027330

Structure parameters

• Formula: C49 H42 N4 O
• Calculated formula: C49 H42 N4 O
• SMILES: c1ccc(cc1)C1=c2ccc(C(c3ccccc3)=c3ccc(=C(C4C(C(C)C)(C(C)C)OC(N=4)=C(c4ccccc4)c4ccc1[nH]4)c1ccccc1)[nH]3)n2
• 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: 10.6322 ± 0.0011 Å
• b: 12.8331 ± 0.0013 Å
• c: 26.909 ± 0.003 Å
• α: 90°
• β: 90.658 ± 0.005°
• γ: 90°
• Cell volume: 3671.3 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No