Crystallography Open Database

Information card for entry 2103498

Preview

Coordinates	2103498.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	acetonitrile
Formula	C2 H3 N
Calculated formula	C2 H3 N
SMILES	N#CC
Title of publication	CH~3~CN: X-ray structural investigation of a unique single crystal. β →α phase transition and crystal structure
Authors of publication	Enjalbert, Renée; Galy, Jean
Journal of publication	Acta Crystallographica Section B
Year of publication	2002
Journal volume	58
Journal issue	6
Pages of publication	1005 - 1010
a	4.102 ± 0.003 Å
b	8.244 ± 0.007 Å
c	7.97 ± 0.007 Å
α	90°
β	100.1 ± 0.1°
γ	90°
Cell volume	265.3 ± 0.4 Å³
Cell temperature	201 ± 2 K
Ambient diffraction temperature	201 ± 2 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	0.1051
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for all reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections	1.137
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2103498.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2103498.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103498.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103498.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	2103498.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	2103498.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103498.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2103498.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2103498.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2103498.cif
380	2008-06-11	Adding new deposition of the Acta-Cryst-B-2002/ CIF files.	2103498.cif