Crystallography Open Database

Information card for entry 4131875

Preview

Coordinates	4131875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 B2 F15 N
Calculated formula	C43 H42 B2 F15 N
SMILES	N1(C2=[CH]3[B]4([H][B]34(C(C2)Cc2ccccc2)c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)C(CCCC1(C)C)(C)C.CCCCC
Title of publication	Formation of Reactive π-Conjugated Frustrated N/B Pairs by Borane-Induced Propargyl Amine Rearrangement.
Authors of publication	Wang, Tongdao; Daniliuc, Constantin G.; Mück-Lichtenfeld, Christian; Kehr, Gerald; Erker, Gerhard
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	10
Pages of publication	3635 - 3643
a	11.3453 ± 0.0011 Å
b	12.0116 ± 0.0012 Å
c	16.1572 ± 0.0017 Å
α	74.992 ± 0.005°
β	72.799 ± 0.005°
γ	85.628 ± 0.005°
Cell volume	2031.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
241969 (current)	2019-11-25	cif/ Adding structures of 4131867, 4131868, 4131869, 4131870, 4131871, 4131872, 4131873, 4131874, 4131875 via cif-deposit CGI script.	4131875.cif