Crystallography Open Database

Information card for entry 4087957

Preview

Coordinates	4087957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.5 H17 B F15 N O
Calculated formula	C32.5 H17 B F15 N O
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	9.7542 ± 0.0003 Å
b	12.6233 ± 0.0004 Å
c	13.571 ± 0.0005 Å
α	69.527 ± 0.003°
β	78.068 ± 0.003°
γ	85.081 ± 0.003°
Cell volume	1531.47 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4087957.cif