Crystallography Open Database

Information card for entry 4106286

Preview

Coordinates	4106286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H18 Br Li N2 O4
Calculated formula	C10 H18 Br Li N2 O4
SMILES	C(=O)([C@H]1[NH2+]CCC1)[O-].[Br-].[Li+].C(=O)([C@@H]1CCC[NH2+]1)[O-]
Title of publication	2:1 Cocrystals of Homochiral and Achiral Amino Acid Zwitterions with Li+ Salts: Water-Stable Zeolitic and Diamondoid Metal-Organic Materials
Authors of publication	Tien Teng Ong; Padmini Kavuru; Thanhha Nguyen; Ryan Cantwell; Łukasz Wojtas; Michael J. Zaworotko
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9224 - 9227
a	9.1703 ± 0.0003 Å
b	9.1703 ± 0.0003 Å
c	15.5694 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1309.3 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0185
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178808 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106286.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106286.cif
53084	2012-04-17	cif/ Adding structures of 4106286 via cif-deposit CGI script.	4106286.cif