Crystallography Open Database

Information card for entry 1514629

Preview

Coordinates	1514629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N4 O4
Calculated formula	C15 H16 N4 O4
SMILES	c12c(C(=O)N(C(=O)N1C)C)n(cn2)C.c1ccccc1C(=O)O
Title of publication	The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
Authors of publication	Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	12
Pages of publication	4417
a	11.2358 ± 0.0013 Å
b	9.1056 ± 0.001 Å
c	15.9131 ± 0.0018 Å
α	90°
β	104.579 ± 0.0042°
γ	90°
Cell volume	1575.6 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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
RFsqd	0.016
Goodness-of-fit parameter for all reflections	3.11
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514629.cif
110204	2014-04-18	cif/ Adding structures of 1514629, 1514630, 1514631, 1514632, 1514633, 1514634, 1514635 via cif-deposit CGI script.	1514629.cif