Crystallography Open Database

Information card for entry 4108136

Preview

Coordinates	4108136.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(C4H9)4N][C(NH2)3][C4O2S2]
Formula	C21 H42 N4 O2 S2
Calculated formula	C21 H42 N4 O2 S2
SMILES	S=C1C(=S)C([O-])=C1[O-].C(=[NH2+])(N)N.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Designed Supramolecular Assembly of Hydrogen-Bonded Anionic Rosette Layers
Authors of publication	Jie Han; Chung-Wah Yau; Chi-Keung Lam; Thomas C. W. Mak
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10315 - 10326
a	16.057 ± 0.002 Å
b	16.991 ± 0.002 Å
c	19.045 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5195.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1273
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.2096
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178827 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/81.	4108136.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108136.cif
56472	2012-05-11	cif/ Adding structures of 4108136 via cif-deposit CGI script.	4108136.cif