Crystallography Open Database

Information card for entry 4509644

Preview

Coordinates	4509644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H61 N11 O13 S3
Calculated formula	C46 H61 N11 O13 S3
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	21.2661 ± 0.0005 Å
b	12.6664 ± 0.0003 Å
c	19.8581 ± 0.0005 Å
α	90°
β	93.233 ± 0.001°
γ	90°
Cell volume	5340.6 ± 0.2 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	0.0566
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4509644.cif
97420	2014-01-29	cif/ Adding structures of 4509644 via cif-deposit CGI script.	4509644.cif