Crystallography Open Database

Information card for entry 4026070

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Structure parameters

Common name	tetra-cyano epoxide
Formula	C6 N4 O
Calculated formula	C6 N4 O
SMILES	O1C(C1(C#N)C#N)(C#N)C#N
Title of publication	Effect of Electron-Withdrawing Substituents on the Epoxide Ring: An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives
Authors of publication	Simon Grabowsky; Tanja Schirmeister; Carsten Paulmann; Thomas Pfeuffer; Peter Luger
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1305 - 1318
a	9.586 ± 0.0019 Å
b	6.082 ± 0.0012 Å
c	11.994 ± 0.002 Å
α	90°
β	110.79 ± 0.03°
γ	90°
Cell volume	653.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for all reflections included in the refinement	0.0287
RFsqd	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	0.5523
Diffraction radiation wavelength	0.56 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026070.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026070.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026070.cif
37482	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026070 via cif-deposit CGI script.	4026070.cif