Crystallography Open Database

Information card for entry 7215666

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Structure parameters

Formula	C18 H14 N O3 P
Calculated formula	C18 H14 N O3 P
SMILES	P(=O)(c1c(N(=O)=O)cccc1)(c1ccccc1)c1ccccc1
Title of publication	The Polymorphism of a Triarylphosphine oxide. A case of missing isomers.
Authors of publication	Puigjaner, Cristina; Vela, Sergi; Font-Bardia, Merce; Novoa, Juan J.
Journal of publication	CrystEngComm
Year of publication	2014
a	18.635 ± 0.009 Å
b	10.871 ± 0.004 Å
c	16.459 ± 0.005 Å
α	90°
β	107.05 ± 0.02°
γ	90°
Cell volume	3188 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.205
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7215666.cif
180487	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56.	7215666.cif
112657	2014-05-03	cif/ Adding structures of 7215665, 7215666 via cif-deposit CGI script.	7215666.cif