Crystallography Open Database

Information card for entry 7127786

Preview

Coordinates	7127786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 B Cl2 F2 N2 O3 S
Calculated formula	C22 H15 B Cl2 F2 N2 O3 S
SMILES	s1c(C(=O)OCCOc2n3c(C(c4c(Cl)cccc4Cl)=c4[n](ccc4)[B]3(F)F)cc2)ccc1
Title of publication	Direct C-H alkoxylation of BODIPY dyes via cation radical accelerated oxidative nucleophilic hydrogen substitution: a new route to building blocks for functionalized BODIPYs.
Authors of publication	Li, Heng; Lv, Fan; Guo, Xing; Wu, Qinghua; Wu, Hao; Tang, Bing; Yu, Changjiang; Wang, Hua; Jiao, Lijuan; Hao, Erhong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	13
Pages of publication	1647 - 1650
a	14 ± 0.0006 Å
b	12.6326 ± 0.0005 Å
c	14.1556 ± 0.0005 Å
α	90°
β	112.884 ± 0.002°
γ	90°
Cell volume	2306.47 ± 0.16 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	8
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	0.1184
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
262491 (current)	2021-03-05	cif/ Updating files of 7127784, 7127785, 7127786 Original log message: Adding full bibliography for 7127784--7127786.cif.	7127786.cif
260865	2021-01-09	cif/ Adding structures of 7127784, 7127785, 7127786 via cif-deposit CGI script.	7127786.cif