Crystallography Open Database

Information card for entry 4121813

Preview

Coordinates	4121813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 N4 O10
Calculated formula	C36 H52 N4 O10
SMILES	c1c2cccc1C(=O)NCCCOCCOCCOCCCNC(=O)c1cc(C(=O)NCCCOCCOCCOCCCNC2=O)ccc1
Title of publication	Cooperativity and complexity in the binding of anions and cations to a tetratopic ion-pair host.
Authors of publication	Howe, Ethan N. W.; Bhadbhade, Mohan; Thordarson, Pall
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	20
Pages of publication	7505 - 7516
a	14.429 ± 0.003 Å
b	28.69 ± 0.006 Å
c	8.52 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3527 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71085 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179020 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/18.	4121813.cif
115809	2014-06-05	cif/ Updating files of 4121812, 4121813 Original log message: Adding full bibliography for 4121812--4121813.cif.	4121813.cif
113752	2014-05-14	cif/ Adding structures of 4121813 via cif-deposit CGI script.	4121813.cif