Crystallography Open Database

Information card for entry 4513945

Preview

Coordinates	4513945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H51 B F20 N2 O Zr
Calculated formula	C60 H51 B F20 N2 O Zr
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Zr]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)([n]1ccc(cc1)N(C)C)Oc1c(cc(cc1C)C)C)C)C)C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
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	17.1305 ± 0.0006 Å
b	10.7085 ± 0.0004 Å
c	29.9187 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5488.3 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4513945.cif
186269	2016-09-08	cif/ Adding structures of 4513943, 4513944, 4513945 via cif-deposit CGI script.	4513945.cif