Crystallography Open Database

Information card for entry 2238184

Preview

Coordinates	2238184.cif
Original IUCr paper	HTML

Structure parameters

Common name	3-(Prop-2-yn-1-yloxy)phthalonitrile
Chemical name	3-(Prop-2-yn-1-yloxy)benzene-1,2-dicarbonitrile
Formula	C11 H6 N2 O
Calculated formula	C11 H6 N2 O
SMILES	C#CCOc1cccc(c1C#N)C#N
Title of publication	3-(Prop-2-yn-1-yloxy)phthalonitrile
Authors of publication	Jan, Chin Yee; Shamsudin, Norzianah Binti Haji; Tan, Ai Ling; Young, David J.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	7
Pages of publication	o1074
a	4.014 ± 0.004 Å
b	6.833 ± 0.007 Å
c	33.85 ± 0.03 Å
α	90°
β	90.77 ± 0.02°
γ	90°
Cell volume	928.3 ± 1.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2401
Weighted residual factors for all reflections included in the refinement	0.2502
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238184.cif
87431	2013-08-27	cif/ Adding structures of 2238184 via cif-deposit CGI script.	2238184.cif