Crystallography Open Database

Information card for entry 1534104

Preview

Coordinates	1534104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 B Cl F2 N2
Calculated formula	C13 H14 B Cl F2 N2
SMILES	[B]1(F)(F)[n]2c(c(c(c2=Cc2ccc(Cl)n12)C)CC)C
Title of publication	Highly Regioselective α-Chlorination of the BODIPY Chromophore with Copper(II) Chloride.
Authors of publication	Zhou, Xin; Yu, Changjiang; Feng, Zeya; Yu, Yang; Wang, Jun; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4632 - 4635
a	25.108 ± 0.0017 Å
b	25.108 ± 0.0017 Å
c	8.6289 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5439.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1872
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1534104.cif
160458	2015-10-06	cif/ Adding structures of 1534104, 1534105, 1534106 via cif-deposit CGI script.	1534104.cif