Crystallography Open Database

Information card for entry 7155243

Preview

Coordinates	7155243.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis(trifluoromethyl)naphtho[1,2-g]chrysene
Formula	C28 H14 F6
Calculated formula	C28 H14 F6
SMILES	c12c(ccc3ccccc13)c1c(c3c2c2c(cc3)cccc2)cc(cc1C(F)(F)F)C(F)(F)F
Title of publication	Competing amination and C-H arylation pathways in Pd/xantphos-catalyzed transformations of binaphthyl triflates: switchable routes to chiral amines and helicene derivatives.
Authors of publication	Ruch, Aaron A.; Handa, Sachin; Kong, Fanji; Nesterov, Vladimir N.; Pahls, Dale R.; Cundari, Thomas R.; Slaughter, LeGrande M
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	34
Pages of publication	8123 - 8140
a	9.8138 ± 0.0001 Å
b	22.8364 ± 0.0003 Å
c	9.0937 ± 0.0001 Å
α	90°
β	99.9067 ± 0.0007°
γ	90°
Cell volume	2007.62 ± 0.04 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
186482 (current)	2016-09-10	cif/ Updating files of 7155241, 7155242, 7155243 Original log message: Adding full bibliography for 7155241--7155243.cif.	7155243.cif
185744	2016-08-11	cif/ Adding structures of 7155241, 7155242, 7155243 via cif-deposit CGI script.	7155243.cif