Crystallography Open Database

Information card for entry 7203594

7203593 << 7203594 >> 7203595

Preview

Coordinates	7203594.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,4 lutidine succinic acid co-crystal
Formula	C18 H24 N2 O4
Calculated formula	C18 H24 N2 O4
SMILES	c1c(c(ccn1)C)C.C(=O)(CCC(=O)O)O.c1c(c(ccn1)C)C
Title of publication	Cocrystallisation of succinic and fumaric acids with lutidines: a systematic study
Authors of publication	Haynes, Delia A.; Jones, William; Motherwell, W. D. Samuel
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	830
a	9.802 ± 0.002 Å
b	6.0385 ± 0.0012 Å
c	15.626 ± 0.003 Å
α	90°
β	102.49 ± 0.03°
γ	90°
Cell volume	903 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.1148
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
180366 (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 7/20/35.	7203594.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203594.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203594.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203594.cif