Crystallography Open Database

Information card for entry 4085971

Preview

Coordinates	4085971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 B Co F4 O
Calculated formula	C19 H28 B Co F4 O
Title of publication	Cobalt-Mediated η5-Pentadienyl/Alkyne [5 + 2] Cycloaddition Reactions: Substitution Effects, Bicyclic Synthesis, and Photochemical η4-Cycloheptadiene Demetalation
Authors of publication	Ylijoki, Kai E. O.; Kirk, Andrew D.; Böcklein, Sebastian; Witherell, Ross D.; Stryker, Jeffrey M.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3335
a	16.9258 ± 0.0014 Å
b	14.2819 ± 0.0012 Å
c	8.2379 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1991.4 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
154724 (current)	2015-09-06	cif/ Updating files of 4085970, 4085971, 4085972, 4085973, 4085974, 4085975, 4085976, 4085977, 4085978, 4085979 Original log message: Adding full bibliography for 4085970--4085979.cif.	4085971.cif
139656	2015-06-26	cif/ Adding structures of 4085970, 4085971, 4085972, 4085973, 4085974, 4085975, 4085976, 4085977, 4085978, 4085979 via cif-deposit CGI script.	4085971.cif