Crystallography Open Database

Information card for entry 1504385

Preview

Coordinates	1504385.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	acetonitrile
Chemical name	acetonitrile
Formula	C2 H3 N
Calculated formula	C2 H3 N
SMILES	N#CC
Title of publication	Supramolecular reaction between pressure-frozen acetonitrile phases alpha and beta.
Authors of publication	Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	The journal of physical chemistry. B
Year of publication	2008
Journal volume	112
Journal issue	24
Pages of publication	7183 - 7190
a	5.833 ± 0.007 Å
b	5.082 ± 0.002 Å
c	7.563 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	224.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	1500000 kPa
Number of distinct elements	3
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.22
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504385.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504385.cif
42003	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504383, 1504384, 1504385, 1504386 via cif-deposit CGI script.	1504385.cif