Crystallography Open Database

Information card for entry 7051668

Preview

Coordinates	7051668.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis-((R),(S)-napthalenylethyl)thiourea
Formula	C54 H48 N4 O2 S4
Calculated formula	C54 H48 N4 O1.956 S3.716
Title of publication	Crystallographic, 1H NMR and CD studies of sterically strained thiourea anion receptors possessing two stereogenic centres
Authors of publication	Ali, Haslin Dato Paduka; Quinn, Susan J.; McCabe, Thomas; Kruger, Paul E.; Gunnlaugsson, Thorfinnur
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	4
Pages of publication	793
a	22.838 ± 0.003 Å
b	10.8673 ± 0.0014 Å
c	10.1015 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2507.1 ± 0.6 Å³
Cell temperature	396 ± 2 K
Ambient diffraction temperature	396 ± 2 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
180070 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/16.	7051668.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051668.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051668.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051668.cif