Crystallography Open Database

Information card for entry 7206426

7206425 << 7206426 >> 7206427

Preview

Coordinates	7206426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H41 N3 O4
Calculated formula	C22 H41 N3 O4
SMILES	Nc1ncccn1.O=C(O)CCCCCCCC.O=C(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	5.404 ± 0.0007 Å
b	5.4119 ± 0.0008 Å
c	40.042 ± 0.007 Å
α	90°
β	96.158 ± 0.009°
γ	90°
Cell volume	1164.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1601
Residual factor for significantly intense reflections	0.1129
Weighted residual factors for significantly intense reflections	0.3017
Weighted residual factors for all reflections included in the refinement	0.3339
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	7206426.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206426.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206426.cif
27365	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7206424, 7206425, 7206426 via cif-deposit CGI script.	7206426.cif