Crystallography Open Database

Information card for entry 7126905

Preview

Coordinates	7126905.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fluconazole
Formula	C13 H12 F2 N6 O
Calculated formula	C13 H12 F2 N6 O
SMILES	Fc1c(C(O)(Cn2ncnc2)Cn2ncnc2)ccc(F)c1
Title of publication	A general method for cultivating single crystals from melt microdroplets.
Authors of publication	Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	69
Pages of publication	9950 - 9953
a	12.9345 ± 0.0002 Å
b	6.0221 ± 0.0001 Å
c	34.8527 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2714.78 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255964 (current)	2020-09-06	cif/ Updating files of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 Original log message: Adding full bibliography for 7126896--7126915.cif.	7126905.cif
254291	2020-07-15	cif/ Adding structures of 7126896, 7126897, 7126898, 7126899, 7126900, 7126901, 7126902, 7126903, 7126904, 7126905, 7126906, 7126907, 7126908, 7126909, 7126910, 7126911, 7126912, 7126913, 7126914, 7126915 via cif-deposit CGI script.	7126905.cif