Crystallography Open Database

Information card for entry 4509640

Preview

Coordinates	4509640.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	06174
Formula	C19 H31 N4 O5 S
Calculated formula	C19 H31 N4 O5 S
Title of publication	Directed Organization of Dye Aggregates in Hydrogen-Bonded Host Frameworks
Authors of publication	Soegiarto, Airon C.; Ward, Michael D.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	8
Pages of publication	3803
a	7.6955 ± 0.0012 Å
b	28.666 ± 0.005 Å
c	10.1866 ± 0.0016 Å
α	90°
β	93.618 ± 0.002°
γ	90°
Cell volume	2242.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0447
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509640.cif
97416	2014-01-29	cif/ Adding structures of 4509640 via cif-deposit CGI script.	4509640.cif