Information card for entry 4106207

Structure parameters

• Formula: C70 H50 N4 Ni O3
• Calculated formula: C70 H50 N4 Ni O3
• SMILES: C1(=C2[C@H](O[C@@H](C3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Ni](N23)(n67)[n]45)c1ccccc1)c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1)c1ccccc1.C1(=C2[C@@H](O[C@H](C3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Ni](N23)(n67)[n]45)c1ccccc1)c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1)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: 21.0637 ± 0.0018 Å
• b: 20.4454 ± 0.0018 Å
• c: 25.047 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10786.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No