Crystallography Open Database

Information card for entry 4509652

Preview

Coordinates	4509652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 N6 O6 S2
Calculated formula	C16 H24 N6 O6 S2
SMILES	c1(S(=O)(=O)[O-])ccc(CCc2ccc(cc2)S(=O)(=O)[O-])cc1.C(=[NH2+])(N)N.C(=[NH2+])(N)N
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	6.6862 ± 0.0007 Å
b	7.7976 ± 0.0008 Å
c	10.6689 ± 0.0012 Å
α	100.038 ± 0.004°
β	98.454 ± 0.004°
γ	106.649 ± 0.004°
Cell volume	513.2 ± 0.1 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	0.0342
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
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.	4509652.cif
97428	2014-01-29	cif/ Adding structures of 4509652 via cif-deposit CGI script.	4509652.cif