Crystallography Open Database

Information card for entry 4087166

Preview

Coordinates	4087166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H24 B F20 N Zr
Calculated formula	C53 H24 B F20 N Zr
SMILES	[Zr]123456789([n]%10ccccc%10C(=C1c1ccccc1)c1ccccc1)([cH]1[cH]5[cH]4[cH]3[cH]91)[cH]1[cH]8[cH]6[cH]2[cH]71.Fc1c(F)c(F)c(F)c(F)c1[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
Title of publication	Zirconocene-Based Methods for the Preparation of BN-Indenes: Application to the Synthesis of 1,5-Dibora-4a,8a-diaza-1,2,3,5,6,7-hexaaryl-4,8-dimethyl-s-indacenes
Authors of publication	Morgan, Matthew M.; Patrick, Evan A.; Rautiainen, J. Mikko; Tuononen, Heikki M.; Piers, Warren E.; Spasyuk, Denis M.
Journal of publication	Organometallics
Year of publication	2017
a	11.5751 ± 0.0001 Å
b	11.5751 ± 0.0001 Å
c	34.248 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4588.65 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194105 (current)	2017-03-09	cif/ Adding structures of 4087166, 4087167, 4087168, 4087169, 4087170, 4087171, 4087172, 4087173, 4087174 via cif-deposit CGI script.	4087166.cif