Crystallography Open Database

Information card for entry 4509655

Preview

Coordinates	4509655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 N10 O10 S2
Calculated formula	C42 H54 N10 O10 S2
SMILES	C(=[NH2+])(N)N.C(=[NH2+])(N)N.c1(ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1c(ccc2c1oc(=O)cc2C)N(CC)CC.c1c(ccc2c1oc(=O)cc2C)N(CC)CC
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	7.4073 ± 0.0005 Å
b	26.7956 ± 0.0017 Å
c	12.3008 ± 0.0007 Å
α	90°
β	106.83 ± 0.001°
γ	90°
Cell volume	2336.9 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	4509655.cif
97431	2014-01-29	cif/ Adding structures of 4509655 via cif-deposit CGI script.	4509655.cif