Crystallography Open Database

Information card for entry 7127768

Preview

Coordinates	7127768.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2d
Formula	C50 H43 B F2 N2
Calculated formula	C50 H43 B F2 N2
SMILES	[B]1(F)(F)[n]2c(=C(c3c(C)cc(cc3C)C)c3cccn13)cc(c2)c1c2ccc(cc2c(c(c1c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)C
Title of publication	Highly regioselective palladium-catalyzed domino reaction for post-functionalization of BODIPY.
Authors of publication	Wang, Sisi; Wang, Zhaoli; Gao, Hu; Jiang, Liang; Liu, Hui; Wu, Fan; Zhao, Yue; Chan, Kin Shing; Shen, Zhen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	14
Pages of publication	1758 - 1761
a	12.6316 ± 0.0007 Å
b	21.8885 ± 0.0014 Å
c	14.3585 ± 0.0008 Å
α	90°
β	103.515 ± 0.006°
γ	90°
Cell volume	3860 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1176
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1849
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262494 (current)	2021-03-05	cif/ Updating files of 7127767, 7127768, 7127769 Original log message: Adding full bibliography for 7127767--7127769.cif.	7127768.cif
260498	2021-01-05	cif/ Adding structures of 7127767, 7127768, 7127769 via cif-deposit CGI script.	7127768.cif