Crystallography Open Database

Information card for entry 1556486

Preview

Coordinates	1556486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H112 F48 K8 N8 O8
Calculated formula	C104 H112 F48 K8 N8 O8
SMILES	[K]12[O]3(C(CN(CCc4ccccc4)C)(C(F)(F)F)C(F)(F)F)[K]4[O]1(C(CN(CCc1ccccc1)C)(C(F)(F)F)C(F)(F)F)[K]1[O]2(C(CN(CCc2ccccc2)C)(C(F)(F)F)C(F)(F)F)[K]3[O]14C(CN(CCc1ccccc1)C)(C(F)(F)F)C(F)(F)F
Title of publication	K+...Cpi and K+...F Non-Covalent Interactions in pi-Functionalized Potassium Fluoroalkoxides
Authors of publication	Rosca, S.-C.; Roueindeji, H.; Dorcet, V.; Roisnel, T.; Carpentier, J.-F.; Sarazin, Y.
Journal of publication	Inorganics
Year of publication	2017
Journal volume	5
Pages of publication	13
a	14.2195 ± 0.0004 Å
b	11.8504 ± 0.0004 Å
c	39.8155 ± 0.0013 Å
α	90°
β	97.526 ± 0.001°
γ	90°
Cell volume	6651.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation probe	x-ray
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
244978 (current)	2019-12-11	cif/ Adding structures of 1556486 via cif-deposit CGI script.	1556486.cif