Crystallography Open Database

Information card for entry 7115898

Preview

Coordinates	7115898.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	gallium (III) PPIX chloroquine complex
Formula	C57.75 H76.25 Cl Ga N7 O13.25
Calculated formula	C57.75 H76.25 Cl Ga N7 O13.25
Title of publication	Orienting the heterocyclic periphery: a structural model for chloroquine's antimalarial activity
Authors of publication	Erin L. Dodd; D. Scott Bohle
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13765
a	29.9311 ± 0.0009 Å
b	14.6378 ± 0.0003 Å
c	28.7485 ± 0.0006 Å
α	90°
β	98.328 ± 0.002°
γ	90°
Cell volume	12462.6 ± 0.5 Å³
Cell temperature	112 ± 2 K
Ambient diffraction temperature	112 ± 2 K
Number of distinct elements	6
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	0.0925
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1735
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180272 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/58.	7115898.cif
128116	2014-12-04	cif/ Adding structures of 7115898 via cif-deposit CGI script.	7115898.cif