Crystallography Open Database

Information card for entry 4108134

Preview

Coordinates	4108134.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(C2H5)4N][C(NH2)3]7[3(CO3)][C3N2H2(COO)2]
Formula	C23 H64 N24 O13
Calculated formula	C23 H64 N24 O13
SMILES	C(=O)([O-])[O-].C(=[NH2+])(N)N.C(=O)([O-])[O-].C(=[NH2+])(N)N.C(=O)([O-])[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.c1(c(C(=O)[O-])[nH]cn1)C(=O)[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.[N+](CC)(CC)(CC)CC
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	14.406 ± 0.002 Å
b	12.042 ± 0.002 Å
c	14.641 ± 0.002 Å
α	90°
β	117.741 ± 0.004°
γ	90°
Cell volume	2247.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1559
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4108134.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108134.cif
56470	2012-05-11	cif/ Adding structures of 4108134 via cif-deposit CGI script.	4108134.cif