Crystallography Open Database

Information card for entry 4509653

Preview

Coordinates	4509653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H62 N8 O14 S2
Calculated formula	C52 H62 N8 O14 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	12.6639 ± 0.0006 Å
b	31.3013 ± 0.0015 Å
c	13.2474 ± 0.0007 Å
α	90°
β	90.765 ± 0.003°
γ	90°
Cell volume	5250.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	4509653.cif
97429	2014-01-29	cif/ Adding structures of 4509653 via cif-deposit CGI script.	4509653.cif