Crystallography Open Database

Information card for entry 7218771

Preview

Coordinates	7218771.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	vanillic acid (bis) caffeine co-crystal
Formula	C24 H28 N8 O8
Calculated formula	C24 H28 N8 O8
SMILES	Oc1c(OC)cc(C(=O)O)cc1.O=C1N(C)c2ncn(c2C(=O)N1C)C.O=C1N(C(=O)N(c2c1n(cn2)C)C)C
Title of publication	Co-crystals and co-crystal hydrates of vanillic acid
Authors of publication	Jacobs, Ayesha; Amombo Noa, Francoise M.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	98
a	10.11 ± 0.002 Å
b	10.525 ± 0.002 Å
c	12.221 ± 0.002 Å
α	77.69 ± 0.03°
β	81.26 ± 0.03°
γ	82.69 ± 0.03°
Cell volume	1249.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0782
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
180518 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87.	7218771.cif
130988	2015-02-04	cif/ Updating files of 7218771, 7218772, 7218773, 7218774, 7218775, 7218776, 7218777 Original log message: Adding full bibliography for 7218771--7218777.cif.	7218771.cif
127507	2014-11-19	cif/ Adding structures of 7218771, 7218772, 7218773, 7218774, 7218775, 7218776, 7218777 via cif-deposit CGI script.	7218771.cif