Crystallography Open Database

Information card for entry 1514197

Preview

Coordinates	1514197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 B Cl2 F2 N4
Calculated formula	C27 H23 B Cl2 F2 N4
SMILES	CCc1c(C)[nH]c(c1C)c1c(Cl)cc2n1[B](F)(F)[n]1c(=C2c2ccccc2)cc(c1c1ccc[nH]1)Cl
Title of publication	Straightforward Synthesis of Oligopyrroles through a Regioselective SNAr Reaction of Pyrroles and Halogenated Boron Dipyrrins.
Authors of publication	Jiang, Ting; Zhang, Ping; Yu, Changjiang; Yin, Jian; Jiao, Lijuan; Dai, En; Wang, Jun; Wei, Yun; Mu, Xiaolong; Hao, Erhong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	7
Pages of publication	1952 - 1955
a	27.109 ± 0.003 Å
b	5.0418 ± 0.0005 Å
c	37.898 ± 0.004 Å
α	90°
β	106.676 ± 0.001°
γ	90°
Cell volume	4962 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514197.cif
110588	2014-04-19	cif/ Updating files of 1514197 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514197.cif.	1514197.cif
108706	2014-04-02	cif/ Adding structures of 1514196, 1514197, 1514198 via cif-deposit CGI script.	1514197.cif