Crystallography Open Database

Information card for entry 4119153

4119152 << 4119153 >> 4119154

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Coordinates	4119153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl3 I N2 S
Calculated formula	C20 H18 Cl3 I N2 S
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	13.7602 ± 0.0004 Å
b	17.3137 ± 0.0005 Å
c	20.1132 ± 0.0006 Å
α	71.596 ± 0.001°
β	81.36 ± 0.001°
γ	82.201 ± 0.001°
Cell volume	4475.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	4119153.cif
103223	2014-02-27	cif/ Adding structures of 4119153 via cif-deposit CGI script.	4119153.cif