Information card for entry 2213042
Common name |
Pyrromethene 580 |
Chemical name |
4,4-Difluoro-1,3,5,7,8-pentamethyl-2,6-dibutyl-3a,4a-diaza-4-bora-s-indacene |
Formula |
C22 H33 B F2 N2 |
Calculated formula |
C22 H33 B F2 N2 |
SMILES |
F[B]1(F)n2c(c(c(c2C(=C2[N]1=C(C(=C2C)CCCC)C)C)C)CCCC)C |
Title of publication |
4,4-Difluoro-1,3,5,7,8-pentamethyl-2,6-dibutyl-3a,4a-diaza-4-bora-<i>s</i>-indacene |
Authors of publication |
Jasinski, Jerry P.; Crosby, Daniel J. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
4 |
Pages of publication |
o1832 - o1833 |
a |
8.182 ± 0.004 Å |
b |
14.7272 ± 0.0015 Å |
c |
19.38 ± 0.005 Å |
α |
111.227 ± 0.017° |
β |
99.452 ± 0.018° |
γ |
79.47 ± 0.02° |
Cell volume |
2127.9 ± 1.2 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 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 |
0.261 |
Residual factor for significantly intense reflections |
0.067 |
Weighted residual factors for significantly intense reflections |
0.208 |
Weighted residual factors for all reflections included in the refinement |
0.322 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.01 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2213042.html