Crystallography Open Database

Information card for entry 7212308

Preview

Coordinates	7212308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H31 N O9
Calculated formula	C9 H31 N O9
SMILES	C1(CCCCC1)(C[NH3+])CC(=O)[O-].O.O.O.O.O.O.O
Title of publication	Searching for novel crystal forms by in situ high-pressure crystallisation: the example of gabapentin heptahydrate
Authors of publication	Fabbiani, Francesca P. A.; Levendis, Demetrius C.; Buth, Gernot; Kuhs, Werner F.; Shankland, Norman; Sowa, Heidrun
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2354
a	6.7906 ± 0.0012 Å
b	7.3159 ± 0.0004 Å
c	15.8428 ± 0.0014 Å
α	86.297 ± 0.006°
β	78.924 ± 0.011°
γ	72.713 ± 0.006°
Cell volume	737.49 ± 0.16 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0528
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for all reflections	0.131
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	0.9522
Diffraction radiation wavelength	0.72 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7212308.cif
92809	2014-01-12	cif/ Adding structures of 7212308 via cif-deposit CGI script.	7212308.cif