Crystallography Open Database

Information card for entry 4108138

Preview

Structure parameters

Common name	[(C3H7)4N][C(NH2)3][(C6H3)2(COOH)2(COO)2]
Formula	C29 H42 N4 O8
Calculated formula	C29 H42 N4 O8
SMILES	c1(c(cccc1C(=O)O)C(=O)[O-])c1c(cccc1C(=O)[O-])C(=O)O.C(=[NH2+])(N)N.[N+](CCC)(CCC)(CCC)CCC
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	12.2393 ± 0.0017 Å
b	15.769 ± 0.002 Å
c	16.204 ± 0.002 Å
α	90°
β	101.315 ± 0.003°
γ	90°
Cell volume	3066.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0979
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4108138.cif
178827	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.	4108138.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108138.cif
56474	2012-05-11	cif/ Adding structures of 4108138 via cif-deposit CGI script.	4108138.cif