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Information card for entry 4106209
Preview
Coordinates | 4106209.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C57 H40 N4 O2 |
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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 |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4106209.html
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Users of the data should acknowledge the original authors of the
structural data.