Crystallography Open Database

Information card for entry 7200948

7200947 << 7200948 >> 7200949

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Coordinates	7200948.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	10
Formula	C7 H12 N2 O7
Calculated formula	C7 H12 N2 O7
SMILES	C(=O)([C@@H]([C@H](C(=O)O)O)O)O.C1(=O)NCCN1.C(=O)([C@H]([C@@H](C(=O)O)O)O)O.C1(=O)NCCN1
Title of publication	Co-crystallisation of organic α,ω-dicarboxylic acids with the cyclic amides 2-pyrrolidinone and 2-imidazolidinone
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1609
a	5.1062 ± 0.0011 Å
b	18.198 ± 0.004 Å
c	10.432 ± 0.002 Å
α	90°
β	97.06 ± 0.002°
γ	90°
Cell volume	962 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0668
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.671 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180340 (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 7/20/09.	7200948.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200948.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200948.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200948.cif