Crystallography Open Database

Information card for entry 7154311

Preview

Coordinates	7154311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F4 N2 O P
Calculated formula	C17 H13 F4 N2 O P
Title of publication	Three-component synthesis of fluorinated pyrazoles from fluoroalkylamines, NaNO2 and electron-deficient alkynes.
Authors of publication	Mykhailiuk, Pavel K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	11
Pages of publication	3438 - 3445
a	14.054 ± 0.001 Å
b	11.4353 ± 0.0006 Å
c	21.489 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3453.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0992
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180329 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/43.	7154311.cif
133550	2015-03-06	cif/ Updating files of 7154310, 7154311, 7154312, 7154313, 7154314, 7154315, 7154316 Original log message: Adding full bibliography for 7154310--7154316.cif.	7154311.cif
130160	2015-01-28	cif/ Adding structures of 7154310, 7154311, 7154312, 7154313, 7154314, 7154315, 7154316 via cif-deposit CGI script.	7154311.cif