Crystallography Open Database

Information card for entry 4504775

Preview

Coordinates	4504775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 N2 O1.5 P2 S
Calculated formula	C29 H26 N2 O1.5 P2 S
Title of publication	Supramolecular Recognition Patterns − A Cause for Preferred Isomers in Phosphanylated 2-Amino-Thiazole
Authors of publication	Kühl, Olaf; Walfort, Bernhard; Rüffer, Tobias
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	2
Pages of publication	366
a	9.8497 ± 0.0008 Å
b	17.9016 ± 0.0015 Å
c	14.5351 ± 0.0012 Å
α	90°
β	90.333 ± 0.001°
γ	90°
Cell volume	2562.9 ± 0.4 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
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	0.0598
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4504775.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504775.cif
47523	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504775 via cif-deposit CGI script.	4504775.cif