Information card for entry 4106206

Structure parameters

• Formula: C46 H34 N4 Ni O3
• Calculated formula: C46 H34 N4 Ni O3
• SMILES: [C@H]1(C2=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(C([C@@H](OC)O1)=[N]2[Ni](n34)([n]56)n78)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)OC.[C@@H]1(C2=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(C([C@H](OC)O1)=[N]2[Ni](n34)([n]56)n78)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)OC
• 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: 11.2363 ± 0.0006 Å
• b: 13.2294 ± 0.0007 Å
• c: 13.461 ± 0.0007 Å
• α: 92.94 ± 0.001°
• β: 103.856 ± 0.001°
• γ: 112.928 ± 0.001°
• Cell volume: 1765.71 ± 0.16 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: 0.0532
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No