Crystallography Open Database

Information card for entry 7113681

Preview

Coordinates	7113681.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(tetra-n-propylammonium) oxalate-thiourea (1/4)
Formula	C30 H72 N10 O4 S4
Calculated formula	C30.2 H72 N10 O4 S4
Title of publication	Carbonate and oxalate dianions as prolific hydrogen-bond acceptors in supramolecular assembly
Authors of publication	Lam, Chi-Keung; Mak, Thomas C. W.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	21
Pages of publication	2660 - 2661
a	11.8476 ± 0.0007 Å
b	12.0889 ± 0.0007 Å
c	16.3965 ± 0.001 Å
α	74.427 ± 0.001°
β	87.521 ± 0.001°
γ	89.893 ± 0.002°
Cell volume	2259.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104864
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210433 (current)	2018-09-05	cif/7/ Updating bibliography in entries 7104863-7104864, 7113680-7113681. Marking entries 7113680-7113681 as duplicates of entries 7104863-7104864.	7113681.cif
180250	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/36.	7113681.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	7113681.cif
115202	2014-06-02	cif/ Adding structures of 7113680, 7113681 via cif-deposit CGI script.	7113681.cif