Crystallography Open Database

Information card for entry 4119154

4119153 << 4119154 >> 4119155

Preview

Coordinates	4119154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 I N4 S
Calculated formula	C22 H19 I N4 S
SMILES	[I-].S1c2ccccc2N(/C1=C(c1cc[n+](c2ccccc12)C)/C#N)C.N#CC
Title of publication	Twisted Cyanines: A Non-Planar Fluorogenic Dye with Superior Photostability and its Use in a Protein-Based Fluoromodule
Authors of publication	Nathaniel I. Shank; Ha H. Pham; Alan S. Waggoner; Bruce A. Armitage
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	242 - 251
a	19.063 ± 0.0005 Å
b	14.8769 ± 0.0004 Å
c	7.352 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2085.02 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	0.824
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178962 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119154.cif
103224	2014-02-27	cif/ Adding structures of 4119154 via cif-deposit CGI script.	4119154.cif