Crystallography Open Database

Information card for entry 4087965

Preview

Coordinates	4087965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H13 B F15 N O2
Calculated formula	C34 H13 B F15 N O2
SMILES	[B]1(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)OC(=[N+](c2ccccc2)c2ccccc2)OC(=C)C1c1c(F)c(F)c(F)c(F)c1F
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	8.7141 ± 0.0005 Å
b	31.5529 ± 0.0012 Å
c	11.7474 ± 0.0005 Å
α	90°
β	109.032 ± 0.005°
γ	90°
Cell volume	3053.4 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
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.	4087965.cif