Crystallography Open Database

Information card for entry 4513009

Preview

Coordinates	4513009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H3 F13 O2
Calculated formula	C8 H3 F13 O2
SMILES	C(C(C(C(C(C(CC(=O)O)(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	5.122 ± 0.001 Å
b	6.1827 ± 0.0012 Å
c	18.005 ± 0.004 Å
α	88.91 ± 0.03°
β	87.15 ± 0.03°
γ	80.56 ± 0.03°
Cell volume	561.7 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
138062 (current)	2015-06-05	cif/ Updating files of 4513009, 4513010 Original log message: Adding full bibliography for 4513009--4513010.cif.	4513009.cif
136714	2015-05-18	cif/ Adding structures of 4513009, 4513010 via cif-deposit CGI script.	4513009.cif