Crystallography Open Database

Information card for entry 7113013

Preview

Coordinates	7113013.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	magnesium ibuprofenate octahydrate
Chemical name	magnesium ibuprofenate octahydrate
Formula	C26 H50 Mg O12
Calculated formula	C26 H50 Mg O12
SMILES	c1c(ccc(c1)CC(C)C)[C@@H](C(=O)[O-])C.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].O.c1c(ccc(c1)CC(C)C)[C@H](C(=O)[O-])C.O
Title of publication	Mechanochemistry of magnesium oxide revisited: facile derivatisation of pharmaceuticals using coordination and supramolecular chemistry.
Authors of publication	Chow, Ernest H. H.; Strobridge, Fiona C.; Friscić, Tomislav
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	34
Pages of publication	6368 - 6370
a	6.2437 ± 0.0017 Å
b	6.461 ± 0.003 Å
c	23.564 ± 0.005 Å
α	94.04 ± 0.03°
β	90.56 ± 0.02°
γ	117.13 ± 0.04°
Cell volume	843 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1616
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.2316
Weighted residual factors for all reflections included in the refinement	0.2617
Goodness-of-fit parameter for all reflections included in the refinement	0.81
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
180244 (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 7/11/30.	7113013.cif
112203	2014-04-30	cif/ Adding structures of 7113012, 7113013, 7113014 via cif-deposit CGI script.	7113013.cif