Crystallography Open Database

Information card for entry 2238860

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Structure parameters

Chemical name	2,5-Dimethoxybenzonitrile
Formula	C9 H9 N O2
Calculated formula	C9 H9 N O2
SMILES	COc1ccc(c(c1)C#N)OC
Title of publication	2,5-Dimethoxybenzonitrile
Authors of publication	Bugenhagen, Bernhard; Al Jasem, Yosef; Thiemann, Thies
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1808
a	3.91001 ± 0.00015 Å
b	11.3347 ± 0.0004 Å
c	17.8432 ± 0.0006 Å
α	90°
β	93.4 ± 0.003°
γ	90°
Cell volume	789.4 ± 0.05 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0596
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238860.cif
176798	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.	2238860.cif
92152	2014-01-12	cif/ Adding structures of 2238860 via cif-deposit CGI script.	2238860.cif