Crystallography Open Database

Information card for entry 1534106

Preview

Coordinates	1534106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 B Cl2 F2 N2
Calculated formula	C12 H11 B Cl2 F2 N2
SMILES	[B]1(F)(F)[n]2c(ccc2=C(c2ccc(Cl)n12)CCC)Cl
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	10.1284 ± 0.0011 Å
b	11.8356 ± 0.0013 Å
c	12.656 ± 0.0013 Å
α	91.216 ± 0.001°
β	110.273 ± 0.001°
γ	107.739 ± 0.001°
Cell volume	1341.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1534106.cif
160458	2015-10-06	cif/ Adding structures of 1534104, 1534105, 1534106 via cif-deposit CGI script.	1534106.cif