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Information card for entry 1555866
Preview
Coordinates | 1555866.cif |
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Original paper (by DOI) | HTML |
Formula | C52 H48 N4 O2 |
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Calculated formula | C52 H48 N4 O2 |
SMILES | O(c1c2c3[nH]c(C(c4c(cc(C)cc4C)C)=c4nc(c5c(c(c6[nH]c(C(c7c(cc(C)cc7C)C)=c7nc(c1cc(C)c2)cc7)cc6)cc(c5)C)OC)cc4)cc3)C |
Title of publication | m-Phenylene-Linked Dipyrrins and Their Boron-Difluoride Complexes as Variously Shaped Macrocyclic Oligomers. |
Authors of publication | Uchida, Junji; Nakamura, Takashi; Yamamura, Masaki; Yamaguchi, Gento; Nabeshima, Tatsuya |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 20 |
Pages of publication | 5380 - 5383 |
a | 20.228 ± 0.002 Å |
b | 10.5483 ± 0.001 Å |
c | 18.6443 ± 0.0017 Å |
α | 90° |
β | 92.898 ± 0.002° |
γ | 90° |
Cell volume | 3973.1 ± 0.7 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0493 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1273 |
Weighted residual factors for all reflections included in the refinement | 0.1319 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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/1555866.html
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Users of the data should acknowledge the original authors of the
structural data.