Crystallography Open Database

Information card for entry 7020845

7020844 << 7020845 >> 7020846

Preview

Coordinates	7020845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 B Br F2 N3 S2
Calculated formula	C22 H19 B Br F2 N3 S2
SMILES	[B]1(F)(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1c(sc(Br)c1)Sc1ncccc1)C)C
Title of publication	A novel, selective, and extremely responsive thienyl-based dual fluorogenic probe for tandem superoxide and Hg2+ chemosensing
Authors of publication	Singh, Atul P.; Murale, Dhiraj P.; Ha, Yonghwang; Liew, Hyunjeong; Lee, Kang Mun; Segev, Aviv; Suh, Yoo-Hun; Churchill, David G.
Journal of publication	Dalton Transactions
Year of publication	2013
Journal volume	42
Journal issue	10
Pages of publication	3285
a	7.541 ± 0.0014 Å
b	11.291 ± 0.002 Å
c	27.486 ± 0.005 Å
α	90°
β	95.942 ± 0.008°
γ	90°
Cell volume	2327.7 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2729
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
179913 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/08.	7020845.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7020845.cif
73683	2013-02-21	cif/ Adding structures of 7020845 via cif-deposit CGI script.	7020845.cif