Crystallography Open Database

Information card for entry 4511538

Preview

Coordinates	4511538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 N8 O9 S2
Calculated formula	C18 H26 N8 O9 S2
Title of publication	Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow
Authors of publication	Xiao, Wenchang; Hu, Chunhua; Carter, Damien J.; Nichols, Shane; Ward, Michael D.; Raiteri, Paolo; Rohl, Andrew L.; Kahr, Bart
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4166
a	6.8426 ± 0.0005 Å
b	20.0479 ± 0.0014 Å
c	21.4663 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2944.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1673
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511538.cif
122838	2014-09-06	cif/ Updating files of 4511538 Original log message: Adding full bibliography for 4511538.cif.	4511538.cif
118940	2014-07-04	cif/ Adding structures of 4511538 via cif-deposit CGI script.	4511538.cif