Crystallography Open Database

Information card for entry 7127767

Preview

Coordinates	7127767.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1a
Formula	C46 H35 B F2 N2
Calculated formula	C46 H35 B F2 N2
SMILES	[B]1(F)(F)[n]2cc3c(c(c4ccccc4)c(c4ccccc4)c(c4ccccc4)c3c3ccccc3)c2C(c2c(C)cc(C)cc2C)=c2cccn12
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	12.3636 ± 0.0017 Å
b	13.1822 ± 0.0017 Å
c	22.28 ± 0.003 Å
α	90°
β	100.247 ± 0.003°
γ	90°
Cell volume	3573.3 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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.	7127767.cif
260498	2021-01-05	cif/ Adding structures of 7127767, 7127768, 7127769 via cif-deposit CGI script.	7127767.cif