Crystallography Open Database

Information card for entry 7045377

Preview

Coordinates	7045377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H31 F5 N6 O3
Calculated formula	C14 H28 F5 N6 O3
Title of publication	Halide and hydroxide anion binding in water.
Authors of publication	Savastano, M.; Bazzicalupi, C.; García-Gallarín, C; Giorgi, C.; López de la Torre, M D; Pichierri, F.; Bianchi, A.; Melguizo, M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	10
Pages of publication	3329 - 3338
a	12.136 ± 0.0005 Å
b	8.6567 ± 0.0004 Å
c	19.1395 ± 0.0007 Å
α	90°
β	92.145 ± 0.004°
γ	90°
Cell volume	2009.34 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
229244 (current)	2019-11-17	cif/ Updating files of 7045377, 7045378, 7045379, 7045380, 7045381 Original log message: Adding full bibliography for 7045377--7045381.cif.	7045377.cif
205621	2018-01-25	cif/ Adding structures of 7045377, 7045378, 7045379, 7045380, 7045381 via cif-deposit CGI script.	7045377.cif