Crystallography Open Database

Information card for entry 7209838

7209837 << 7209838 >> 7209839

Preview

Coordinates	7209838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H73 N O17.63
Calculated formula	C51 H73 N O17.6315
Title of publication	Cocrystals of gabapentin with C-alkylresorcin[4]arenes
Authors of publication	Kumari, Harshita; Zhang, Jin; Erra, Loredana; Barbour, Leonard J.; Deakyne, Carol A.; Atwood, Jerry L.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	20
Pages of publication	4045
a	15.554 ± 0.006 Å
b	17.839 ± 0.007 Å
c	20.092 ± 0.008 Å
α	104.263 ± 0.005°
β	92.785 ± 0.005°
γ	91.068 ± 0.005°
Cell volume	5394 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1274
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.2482
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180429 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/98.	7209838.cif
86109	2013-05-09	cif/ Adding structures of 7209837, 7209838 via cif-deposit CGI script.	7209838.cif