Crystallography Open Database

Information card for entry 4513943

Preview

Coordinates	4513943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H51 B2 F20 N O Zr
Calculated formula	C55 H51 B2 F20 N O Zr
SMILES	Fc1c(c(F)c(F)c(F)c1F)[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.[Zr]12345678(Oc9c(cc(cc9C)C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]18C)C)C)C)C.[NH](C)(C)[BH3]
Title of publication	Catalytic Dehydrocoupling of Amine‒Boranes using Cationic Zirconium(IV)‒Phosphine Frustrated Lewis Pairs
Authors of publication	Metters, Owen J.; Flynn, Stephanie R.; Dowds, Christiana K.; Sparkes, Hazel A.; Manners, Ian; Wass, Duncan F.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	6601
a	10.6797 ± 0.0004 Å
b	38.6444 ± 0.0013 Å
c	25.5186 ± 0.001 Å
α	90°
β	94.5702 ± 0.0018°
γ	90°
Cell volume	10498.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
187881 (current)	2016-11-06	cif/ Updating files of 4513943, 4513944, 4513945 Original log message: Adding full bibliography for 4513943--4513945.cif.	4513943.cif
186269	2016-09-08	cif/ Adding structures of 4513943, 4513944, 4513945 via cif-deposit CGI script.	4513943.cif