Crystallography Open Database

Information card for entry 4509639

Preview

Coordinates	4509639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H N9 O8 S2
Calculated formula	C27.922 H17.44 N8 O6 S2
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	6.2233 ± 0.0002 Å
b	7.1835 ± 0.0002 Å
c	15.9689 ± 0.0005 Å
α	98.037 ± 0.002°
β	96.969 ± 0.002°
γ	93.053 ± 0.002°
Cell volume	699.86 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
179632 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/96.	4509639.cif
97415	2014-01-29	cif/ Adding structures of 4509639 via cif-deposit CGI script.	4509639.cif