Crystallography Open Database

Information card for entry 2238739

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Structure parameters

Chemical name	6,6'-Diethoxy-2,2'-[4-methyl-1,2-phenylenebis(nitrilomethanylylidene)]diphenol acetonitrile monosolvate
Formula	C27 H29 N3 O4
Calculated formula	C27 H29 N3 O4
SMILES	CCOc1cccc(c1O)/C=N/c1cc(C)ccc1/N=C/c1cccc(c1O)OCC.CC#N
Title of publication	6,6'-Diethoxy-2,2'-[4-methyl-1,2-phenylenebis(nitrilomethanylylidene)]diphenol acetonitrile monosolvate
Authors of publication	Li, Lei; Zeng, Suyuan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1714
a	11.58 ± 0.003 Å
b	24.999 ± 0.007 Å
c	8.995 ± 0.003 Å
α	90°
β	106.891 ± 0.006°
γ	90°
Cell volume	2491.6 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2566
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1708
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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
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.	2238739.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.	2238739.cif
91147	2013-12-09	cif/ Adding structures of 2238739 via cif-deposit CGI script.	2238739.cif