Crystallography Open Database

Information card for entry 1516906

Preview

Coordinates	1516906.cif
External links	PubChem

Structure parameters

Formula	C12 H9 Br2 O4 P
Calculated formula	C12 H9 Br2 O4 P
SMILES	Brc1c(OP(=O)(Oc2ccccc2Br)O)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	11.7769 ± 0.0011 Å
b	4.7093 ± 0.0004 Å
c	13.1053 ± 0.0011 Å
α	90°
β	109.462 ± 0.005°
γ	90°
Cell volume	685.3 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516906.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516906.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1516906.cif
119624	2014-07-08	cif/ Adding structures of 1516906 via cif-deposit CGI script.	1516906.cif