Information card for entry 4106210

Structure parameters

• Formula: C46 H36 N4 O2
• Calculated formula: C46 H36 N4 O2
• SMILES: C12=C(c3ccc(C(=c4ccc(C(=c5ccc(=C(C(=N2)COC1OCC)c1ccccc1)[nH]5)c1ccccc1)n4)c1ccccc1)[nH]3)c1ccccc1
• Title of publication: Helimeric Porphyrinoids: Stereostructure and Chiral Resolution of meso-Tetraarylmorpholinochlorins
• Authors of publication: Christian Brückner; Daniel C. G. Götz; Simon P. Fox; Claudia Ryppa; Jason R. McCarthy; Torsten Bruhn; Joshua Akhigbe; Subhadeep Banerjee; Pedro Daddario; Heather W. Daniell; Matthias Zeller; Ross W. Boyle; Gerhard Bringmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8740 - 8752
• a: 13.721 ± 0.002 Å
• b: 20.203 ± 0.003 Å
• c: 25.633 ± 0.005 Å
• α: 90°
• β: 102.309 ± 0.002°
• γ: 90°
• Cell volume: 6942 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No