Crystallography Open Database

Information card for entry 4509642

Preview

Coordinates	4509642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 N8 O10 S2
Calculated formula	C42 H54 N8 O10 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	22.348 ± 0.003 Å
b	7.2898 ± 0.0009 Å
c	27.136 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4420.8 ± 0.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4509642.cif
97418	2014-01-29	cif/ Adding structures of 4509642 via cif-deposit CGI script.	4509642.cif