Crystallography Open Database

Information card for entry 7203243

7203242 << 7203243 >> 7203244

Preview

Coordinates	7203243.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2:1 pyrazine/tridecanoic acid
Formula	C30 H56 N2 O4
Calculated formula	C30 H56 N2 O4
SMILES	C(=O)(CCCCCCCCCCCC)O.c1nccnc1.C(=O)(CCCCCCCCCCCC)O
Title of publication	Inversion of the melting point alternation in n-alkyl carboxylic acids by co-crystallization with pyrazine
Authors of publication	Bond, Andrew D.
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	4
Pages of publication	333
a	5.4407 ± 0.0009 Å
b	6.8439 ± 0.0011 Å
c	21.498 ± 0.004 Å
α	84.694 ± 0.003°
β	92.957 ± 0.003°
γ	75.574 ± 0.003°
Cell volume	769.6 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.176
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.2334
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
180363 (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 7/20/32.	7203243.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203243.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203243.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203243.cif