Crystallography Open Database

Information card for entry 2238899

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Structure parameters

Chemical name	Diethyl [4-(2,2':6',2''-terpyridine-4'-yl)phenyl]phosphonate
Formula	C25 H24 N3 O3 P
Calculated formula	C25 H24 N3 O3 P
SMILES	P(=O)(OCC)(OCC)c1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1
Title of publication	Diethyl [4-(2,2':6',2''-terpyridine-4'-yl)phenyl]phosphonate
Authors of publication	Chyba, Jan; Necas, Marek; Pinkas, Jiri
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1824
a	12.529 ± 0.0004 Å
b	13.0264 ± 0.0004 Å
c	14.5681 ± 0.0005 Å
α	90°
β	111.674 ± 0.003°
γ	90°
Cell volume	2209.53 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0492
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	2238899.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.	2238899.cif
92280	2014-01-12	cif/ Adding structures of 2238899 via cif-deposit CGI script.	2238899.cif