Crystallography Open Database

Information card for entry 4502093

4502092 << 4502093 >> 4502094

Preview

Coordinates	4502093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 F2 N6 O13
Calculated formula	C25 H24 F2 N6 O13
SMILES	C(c1c(cc(cc1)F)F)(O)(Cn1nc[nH+]c1)Cn1nc[nH+]c1.[O-]C(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)[O-]
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	5.4983 ± 0.0001 Å
b	13.8723 ± 0.0005 Å
c	18.4331 ± 0.0005 Å
α	98.062 ± 0.001°
β	91.748 ± 0.002°
γ	95.479 ± 0.002°
Cell volume	1384.34 ± 0.07 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	0.0733
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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.	4502093.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502093.cif
36240	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502093, 4502094, 4502095 via cif-deposit CGI script.	4502093.cif