Crystallography Open Database

Information card for entry 7215963

Preview

Coordinates	7215963.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	co-crystals
Formula	C10 H18 Ca Cl2 F2 N2 O4
Calculated formula	C10 H18 Ca Cl2 F2 N2 O4
Title of publication	Ionic co-crystals of racetams: solid-state properties enhancement of neutral active pharmaceutical ingredients via addition of Mg2+ and Ca2+ chlorides
Authors of publication	Grepioni, Fabrizia; Wouters, Johan; Braga, Dario; Nanna, Saverio; Fours, Baptiste; Coquerel, Gérard; Longfils, Geraldine; Rome, Sandrine; Aerts, Luc; Quéré, Luc
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5887
a	5.9482 ± 0.0008 Å
b	9.0116 ± 0.0008 Å
c	17.114 ± 0.002 Å
α	90°
β	99.35 ± 0.012°
γ	90°
Cell volume	905.17 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
180490 (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 7/21/59.	7215963.cif
119402	2014-07-07	cif/ Updating files of 7215960, 7215961, 7215962, 7215963 Original log message: Adding full bibliography for 7215960--7215963.cif.	7215963.cif
113863	2014-05-16	cif/ Adding structures of 7215960, 7215961, 7215962, 7215963 via cif-deposit CGI script.	7215963.cif