Information card for entry 4121936

Structure parameters

• Formula: C62 H51 B Cu N4 O2
• Calculated formula: C62 H51 B Cu N4 O2
• SMILES: [Cu]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(B1OC(C(O1)(C)C)(C)C)c5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Axially Chiral β,β'-Bisporphyrins: Synthesis and Configurational Stability Tuned by the Central Metals
• Authors of publication: Bringmann, Gerhard; Götz, Daniel C. G.; Gulder, Tobias A. M.; Gehrke, Tim H.; Bruhn, Torsten; Kupfer, Thomas; Radacki, Krzysztof; Braunschweig, Holger; Heckmann, Alexander; Lambert, Christoph
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 52
• Pages of publication: 17812 - 17825
• a: 18.2094 ± 0.0009 Å
• b: 10.8327 ± 0.0005 Å
• c: 24.9242 ± 0.0012 Å
• α: 90°
• β: 97.916 ± 0.002°
• γ: 90°
• Cell volume: 4869.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4108922
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No