Crystallography Open Database

Information card for entry 4502094

4502093 << 4502094 >> 4502095

Preview

Coordinates	4502094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 F2 N6 O3
Calculated formula	C15 H14 F2 N6 O3
Title of publication	Fluconazole Cocrystals with Dicarboxylic Acids
Authors of publication	Kastelic, Jože; Hodnik, Žiga; Šket, Primož; Plavec, Janez; Lah, Nina; Leban, Ivan; Pajk, Matjaž; Planinšek, Odon; Kikelj, Danijel
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	11
Pages of publication	4943
a	8.4151 ± 0.0003 Å
b	10.0035 ± 0.0004 Å
c	10.6165 ± 0.0003 Å
α	75.077 ± 0.002°
β	86.219 ± 0.003°
γ	76.054 ± 0.002°
Cell volume	838.1 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1073
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
179551 (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 4/50/20.	4502094.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502094.cif
36240	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502093, 4502094, 4502095 via cif-deposit CGI script.	4502094.cif