Information card for entry 4106209

Structure parameters

• Formula: C57 H40 N4 O2
• Calculated formula: C57 H40 N4 O2
• SMILES: O1[C@H](OC(c2ccccc2)c2ccccc2)C2=C(c3ccccc3)c3[nH]c(C(c4ccccc4)=c4nc(C(=c5[nH]c(=C6c7c([C@@H]1C6=N2)cccc7)cc5)c1ccccc1)cc4)cc3.O1[C@@H](OC(c2ccccc2)c2ccccc2)C2=C(c3ccccc3)c3[nH]c(C(c4ccccc4)=c4nc(C(=c5[nH]c(=C6c7c([C@H]1C6=N2)cccc7)cc5)c1ccccc1)cc4)cc3
• 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: 9.6674 ± 0.001 Å
• b: 11.3608 ± 0.0011 Å
• c: 19.2435 ± 0.0019 Å
• α: 77.098 ± 0.002°
• β: 81.46 ± 0.002°
• γ: 81.878 ± 0.002°
• Cell volume: 2024.4 ± 0.4 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: 0.1357
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.2236
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No