Crystallography Open Database

Information card for entry 4509641

Preview

Coordinates	4509641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H58 N8 O10 S2
Calculated formula	C44 H58 N8 O10 S2
SMILES	C(=[NH2+])(N)N.c1(ccc(cc1)CCc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1c(N(CC)CC)ccc2c1oc(=O)cc2C.C(=[NH2+])(N)N.c1c(N(CC)CC)ccc2c1oc(=O)cc2C
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	7.5933 ± 0.0008 Å
b	32.042 ± 0.004 Å
c	9.7843 ± 0.0011 Å
α	90°
β	91.672 ± 0.002°
γ	90°
Cell volume	2379.6 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0578
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4509641.cif
97417	2014-01-29	cif/ Adding structures of 4509641 via cif-deposit CGI script.	4509641.cif