Crystallography Open Database

Information card for entry 1516172

Preview

Coordinates	1516172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 B F2 N4
Calculated formula	C10 H9 B F2 N4
SMILES	[B]1(F)(F)n2cccc2C=N[N]1=Cc1ccc[nH]1
Title of publication	Highly Fluorescent BF2 Complexes of Hydrazine-Schiff Base Linked Bispyrrole.
Authors of publication	Yu, Changjiang; Jiao, Lijuan; Zhang, Ping; Feng, Zeya; Cheng, Chi; Wei, Yun; Mu, Xiaolong; Hao, Erhong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	3048 - 3051
a	12.306 ± 0.003 Å
b	9.48 ± 0.002 Å
c	18.766 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2189.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.147
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
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.	1516172.cif
119318	2014-07-05	cif/ Updating files of 1516169, 1516170, 1516171, 1516172, 1516173 Original log message: Adding full bibliography for 1516169--1516173.cif.	1516172.cif
114114	2014-05-22	cif/ Adding structures of 1516169, 1516170, 1516171, 1516172, 1516173 via cif-deposit CGI script.	1516172.cif