Crystallography Open Database

Information card for entry 4510879

Preview

Coordinates	4510879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 N2 O6
Calculated formula	C10 H16 N2 O6
SMILES	C1(=O)CCCN1C(C(=O)N)CC.C(=O)(C(=O)O)O
Title of publication	Does Chirality Influence the Tendency toward Cocrystal Formation?
Authors of publication	George, Fanny; Tumanov, Nikolay; Norberg, Bernadette; Robeyns, Koen; Filinchuk, Yaroslav; Wouters, Johan; Leyssens, Tom
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	6
Pages of publication	2880
a	5.7253 ± 0.0002 Å
b	20.2528 ± 0.0007 Å
c	10.9457 ± 0.0005 Å
α	90°
β	100.085 ± 0.004°
γ	90°
Cell volume	1249.58 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179655 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08.	4510879.cif
119067	2014-07-05	cif/ Updating files of 4510871, 4510872, 4510873, 4510874, 4510875, 4510876, 4510877, 4510878, 4510879, 4510880 Original log message: Adding full bibliography for 4510871--4510880.cif.	4510879.cif
113790	2014-05-15	cif/ Adding structures of 4510871, 4510872, 4510873, 4510874, 4510875, 4510876, 4510877, 4510878, 4510879, 4510880 via cif-deposit CGI script.	4510879.cif