Crystallography Open Database

Information card for entry 7206424

7206423 << 7206424 >> 7206425

Preview

Coordinates	7206424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H40 N4 O4
Calculated formula	C21 H40 N4 O4
SMILES	c1ncnc(n1)N.OC(=O)CCCCCCCC.OC(=O)CCCCCCCC
Title of publication	Engineering homologous molecular organization in 2D and 3D. Cocrystallization of aminoazines and alkanecarboxylic acids
Authors of publication	Duong, Adam; Maris, Thierry; Wuest, James D.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	18
Pages of publication	5571
a	5.2387 ± 0.0008 Å
b	7.0211 ± 0.0011 Å
c	33.169 ± 0.006 Å
α	90.775 ± 0.017°
β	92.741 ± 0.012°
γ	101.073 ± 0.008°
Cell volume	1195.6 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1229
Residual factor for significantly intense reflections	0.0817
Weighted residual factors for significantly intense reflections	0.2076
Weighted residual factors for all reflections included in the refinement	0.2417
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180395 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64.	7206424.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206424.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206424.cif
27365	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7206424, 7206425, 7206426 via cif-deposit CGI script.	7206424.cif