Crystallography Open Database

Information card for entry 4513010

Preview

Coordinates	4513010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H6 F25 N3
Calculated formula	C16 H6 F25 N3
SMILES	C(C(C(C(C(C(CCn1cc(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)nn1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Title of publication	Further Evidence on the Importance of Fluorous‒Fluorous Interactions in Supramolecular Chemistry: A Combined Structural and Computational Study
Authors of publication	Omorodion, Harrison; Twamley, Brendan; Platts, James A.; Baker, Robert J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	6
Pages of publication	2835
a	45.931 ± 0.003 Å
b	5.4147 ± 0.0004 Å
c	19.6834 ± 0.0016 Å
α	90°
β	108.222 ± 0.005°
γ	90°
Cell volume	4649.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1013
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138062 (current)	2015-06-05	cif/ Updating files of 4513009, 4513010 Original log message: Adding full bibliography for 4513009--4513010.cif.	4513010.cif
136714	2015-05-18	cif/ Adding structures of 4513009, 4513010 via cif-deposit CGI script.	4513010.cif