Crystallography Open Database

Information card for entry 1556544

Preview

Coordinates	1556544.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Propionitrile
Chemical name	Propanenitrile
Formula	C3 H5 N
Calculated formula	C3 H5 N
SMILES	CCC#N
Title of publication	Crystal structure of propionitrile (CH~3~CH~2~CN) determined using synchrotron powder X-ray diffraction
Authors of publication	Brand, Helen E. A.; Gu, Qinfen; Kimpton, Justin A.; Auchettl, Rebecca; Ennis, Courtney
Journal of publication	Journal of Synchrotron Radiation
Year of publication	2020
Journal volume	27
Journal issue	1
Pages of publication	212 - 216
a	7.56183 ± 0.00016 Å
b	6.59134 ± 0.00014 Å
c	7.23629 ± 0.00014 Å
α	90°
β	90°
γ	90°
Cell volume	360.675 ± 0.013 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0151
Goodness-of-fit parameter for all reflections	2.658
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.99998 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294980 (current)	2024-10-02	Removed the '_chemical_name_mineral' data item since it had an incorrect value, added the '_chemical_name_common' and '_chemical_name_systematic' data items in entry 1556544.	1556544.cif
247892	2020-02-05	cif/ Updating files of 1556544 Original log message: Adding full bibliography for 1556544.cif.	1556544.cif
245045	2019-12-13	cif/ hkl/ Adding structures of 1556544 via cif-deposit CGI script.	1556544.cif