Crystallography Open Database

Information card for entry 4504098

Preview

Coordinates	4504098.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-Ethynylpyridine
Chemical name	2-Ethynylpyridine
Formula	C7 H5 N
Calculated formula	C7 H5 N
SMILES	n1c(cccc1)C#C
Title of publication	Crystal Engineering with ⋮C−H···N and C−H···N Hydrogen Bonds
Authors of publication	Thalladi, Venkat R.; Dabros, Marta; Gehrke, Annette; Weiss, Hans-Christoph; Boese, Roland
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	4
Pages of publication	598
a	8.329 ± 0.003 Å
b	17.494 ± 0.008 Å
c	8.327 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1213.3 ± 0.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179575 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/40.	4504098.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504098.cif
44918	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504096, 4504097, 4504098, 4504099 via cif-deposit CGI script.	4504098.cif