Crystallography Open Database

Information card for entry 4086730

Preview

Coordinates	4086730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H59 N Zr
Calculated formula	C37 H55 N Zr
SMILES	[Zr]123456789%10([N](=C1CC(=C(C2)C)C)C12CC%11CC(C1)CC(C2)C%11)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[c]1([c]7([c]%10([c]8([c]91C)C)C)C)C
Title of publication	Reaction of Cp*2Zr(2,3-dimethylbutadiene) with Isonitriles and CO
Authors of publication	Valadez, Travis N.; Norton, Jack R.; Neary, Michelle C.; Quinlivan, Patrick J.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	18
Pages of publication	3163
a	9.9539 ± 0.0004 Å
b	10.2631 ± 0.0004 Å
c	17.0973 ± 0.0007 Å
α	93.234 ± 0.001°
β	100.79 ± 0.001°
γ	97.676 ± 0.001°
Cell volume	1694.41 ± 0.12 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
186947 (current)	2016-10-05	cif/ Adding structures of 4086729, 4086730, 4086731, 4086732, 4086733, 4086734, 4086735, 4086736 via cif-deposit CGI script.	4086730.cif