Crystallography Open Database

Information card for entry 4500520

Preview

Coordinates	4500520.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(cafH+).(fsu-)
Chemical name	caffeinium tetrafluorosuccinate
Formula	C12 H12 F4 N4 O6
Calculated formula	C12 H12 F4 N4 O6
SMILES	c1[nH+]c2c(C(=O)N(C(=O)N2C)C)n1C.C(=O)(C(C(C(=O)O)(F)F)(F)F)[O-]
Title of publication	Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers
Authors of publication	Friščić, Tomislav; Reid, David G.; Day, Graeme M.; Duer, Melinda J.; Jones, William
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	972
a	7.719 ± 0.0002 Å
b	16.7675 ± 0.0005 Å
c	12.0414 ± 0.0003 Å
α	90°
β	99.798 ± 0.001°
γ	90°
Cell volume	1535.77 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179536 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/05.	4500520.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500520.cif
34531	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500520, 4500521, 4500522 via cif-deposit CGI script.	4500520.cif