Crystallography Open Database

Information card for entry 4087959

Preview

Coordinates	4087959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H17 B F15 N O
Calculated formula	C31 H17 B F15 N O
SMILES	[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)/C=C1/OC(=[N+](C1)CC#C)C1CCCCC1
Title of publication	Pathways to Functionalized Heterocycles: Propargyl Rearrangement using B(C6F5)3
Authors of publication	Wilkins, Lewis C.; Wieneke, Philipp; Newman, Paul D.; Kariuki, Benson M.; Rominger, Frank; Hashmi, A. Stephen K.; Hansmann, Max M.; Melen, Rebecca L.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	21
Pages of publication	5298
a	11.92043 ± 0.00019 Å
b	11.60613 ± 0.00016 Å
c	21.1674 ± 0.0003 Å
α	90°
β	105.029 ± 0.0015°
γ	90°
Cell volume	2828.34 ± 0.07 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	0.04
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237158 (current)	2019-11-24	cif/ Adding structures of 4087956, 4087957, 4087958, 4087959, 4087960, 4087961, 4087962, 4087963, 4087964, 4087965, 4087966, 4087967 via cif-deposit CGI script.	4087959.cif