Information card for entry 4106208

Structure parameters

• Formula: C45 H27 N5 Ni O
• Calculated formula: C45 H27 N5 Ni O
• SMILES: C12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C9C([C@H](c%10ccccc9%10)O[C@@H]1C#N)=[N]2[Ni](n78)(n34)[n]56)c1ccccc1)c1ccccc1)c1ccccc1.C12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C9C([C@@H](c%10ccccc9%10)O[C@H]1C#N)=[N]2[Ni](n78)(n34)[n]56)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: 12.642 ± 0.006 Å
• b: 15.09 ± 0.007 Å
• c: 19.894 ± 0.009 Å
• α: 100.214 ± 0.006°
• β: 104.401 ± 0.007°
• γ: 98.271 ± 0.006°
• Cell volume: 3547 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1329
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No