Crystallography Open Database

Information card for entry 7117656

Preview

Coordinates	7117656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 B Cl2 F2 N3
Calculated formula	C27 H26 B Cl2 F2 N3
SMILES	[B]1(F)(F)[n]2c(=C(c3c(cc(/C=C/c4cc(ccc4)N)n13)C)c1ccccc1)c(C)cc2C.ClCCl
Title of publication	A BODIPY-based 'turn-on' fluorescent probe for hypoxic cell imaging
Authors of publication	Sisi Wang; Hui Liu; John Mack; Jiangwei Tian; Bin Zou; Hua Lu; Zhifang Li; Jianxiong Jiang; Zhen Shen
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	13389
a	19.318 ± 0.004 Å
b	7.0637 ± 0.0014 Å
c	19.042 ± 0.004 Å
α	90°
β	101.007 ± 0.004°
γ	90°
Cell volume	2550.6 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1362
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2616
Weighted residual factors for all reflections included in the refinement	0.3108
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	7117656.cif
153734	2015-08-27	cif/ Adding structures of 7117656 via cif-deposit CGI script.	7117656.cif