Crystallography Open Database

Information card for entry 1502696

Preview

Coordinates	1502696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Br N3 S
Calculated formula	C16 H12 Br N3 S
SMILES	Brc1c2nsnc2c(cc1)C#Cc1ccc(N(C)C)cc1
Title of publication	Synthesis and Tuning Optical Nonlinear Properties of Molecular Crystals of Benzothiadiazole
Authors of publication	Chen, Songhua; Li, Yongjun; Yang, Wenlong; Chen, Nan; Liu, Huibiao; Li, Yuliang
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2010
Journal volume	114
Journal issue	35
Pages of publication	15109
a	7.012 ± 0.003 Å
b	8.204 ± 0.003 Å
c	13.839 ± 0.006 Å
α	99.83 ± 0.006°
β	104.43 ± 0.005°
γ	103.92 ± 0.006°
Cell volume	725.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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.	1502696.cif
114405	2014-05-24	cif/ Updating files of 1502696, 1502697, 1502698, 1502699 Original log message: Adding full bibliography for 1502696--1502699.cif.	1502696.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502696.cif
36649	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502696 via cif-deposit CGI script.	1502696.cif