Crystallography Open Database

Information card for entry 1516907

Preview

Coordinates	1516907.cif

Structure parameters

Formula	C12 H9 Cl2 O4 P
Calculated formula	C12 H9 Cl2 O4 P
SMILES	P(=O)(Oc1c(Cl)cccc1)(O)Oc1c(Cl)cccc1
Title of publication	Hydrogen phosphates: Self initiated organocatalysts for the controlled ring-opening polymerization of cyclic esters
Authors of publication	Payal Malik; Debashis Chakraborty
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	400
Pages of publication	32 - 41
a	22.0545 ± 0.0009 Å
b	4.6788 ± 0.0002 Å
c	12.8346 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1324.38 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516907.cif
119625	2014-07-08	cif/ Adding structures of 1516907 via cif-deposit CGI script.	1516907.cif