Crystallography Open Database

Information card for entry 4087967

Preview

Coordinates	4087967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H12 B F15 O3
Calculated formula	C26 H12 B F15 O3
SMILES	c1(c(c(c(c(c1F)F)F)F)[B]1(c2c(F)c(F)c(F)c(F)c2F)[O]=C(OCC)O/C(=C\CC)C1c1c(F)c(F)c(F)c(F)c1F)F
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	9.6463 ± 0.0004 Å
b	12.1922 ± 0.0005 Å
c	12.25 ± 0.0005 Å
α	96.542 ± 0.003°
β	91.236 ± 0.003°
γ	97.1 ± 0.003°
Cell volume	1419.43 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0666
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	4087967.cif