Crystallography Open Database

Information card for entry 7216120

Preview

Coordinates	7216120.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	triphelyn phosphite
Chemical name	triphelyn phosphite
Formula	C18 H15 O3 P
Calculated formula	C18 H15 O3 P
SMILES	P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
Title of publication	Long-awaited polymorphic modification of triphenyl phosphite
Authors of publication	Golovanov, Denis G.; Lyssenko, Konstantin A.; Antipin, Mikhail Yu.; Vygodskii, Yakov S.; Lozinskaya, Elena I.; Shaplov, Alexander S.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	77
Pages of publication	465
a	11.8146 ± 0.0014 Å
b	9.8538 ± 0.0011 Å
c	13.4621 ± 0.0016 Å
α	90°
β	102.271 ± 0.003°
γ	90°
Cell volume	1531.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1099
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
180492 (current)	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 7/21/61.	7216120.cif
114350	2014-05-23	cif/ Adding structures of 7216120 via cif-deposit CGI script.	7216120.cif