Crystallography Open Database

Information card for entry 4089579

Preview

Coordinates	4089579.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	compound 5a
Formula	C22 H47 N2 P Si2 Zr
Calculated formula	C22 H47 N2 P Si2 Zr
SMILES	[c]123[c]4([c]5([c]6([c]1(C)[Zr]3456(C=P2(N(C)C)N(C)C)(C[Si](C)(C)C)C[Si](C)(C)C)C)C)C
Title of publication	Deprotonated P-ylides As Templates for Novel Cyclopentadienyl Phosphonioalkyl, -alkylidene, and -alkylidyne (CpPC) Constrained-Geometry Complexes
Authors of publication	Schröder, Fabian G.; Lichtenberg, Crispin; Elfferding, Michael; Sundermeyer, Jörg
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	18
Pages of publication	5082
a	13.4331 ± 0.0004 Å
b	15.1972 ± 0.0003 Å
c	13.9683 ± 0.0004 Å
α	90°
β	92.553 ± 0.002°
γ	90°
Cell volume	2848.74 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
243690 (current)	2019-11-26	cif/ Adding structures of 4089573, 4089574, 4089575, 4089576, 4089577, 4089578, 4089579, 4089580, 4089581, 4089582 via cif-deposit CGI script.	4089579.cif