Crystallography Open Database

Information card for entry 1514630

Preview

Coordinates	1514630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 F N4 O4
Calculated formula	C15 H15 F N4 O4
SMILES	c12c(C(=O)N(C(=O)N1C)C)n(cn2)C.c1cccc(c1C(=O)O)F
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	11.30697 ± 0.00076 Å
b	9.06586 ± 0.00042 Å
c	15.94455 ± 0.00091 Å
α	90°
β	105.28 ± 0.0033°
γ	90°
Cell volume	1576.66 ± 0.16 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
RFsqd	0.017
Goodness-of-fit parameter for all reflections	5.01
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514630.cif
110204	2014-04-18	cif/ Adding structures of 1514629, 1514630, 1514631, 1514632, 1514633, 1514634, 1514635 via cif-deposit CGI script.	1514630.cif