Crystallography Open Database

Information card for entry 4068697

Preview

Coordinates	4068697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H40 P2 Zr
Calculated formula	C50 H41 P2 Zr
SMILES	[Zr]123456789(C(P(c%10ccccc%10)c%10ccccc%10)=C(C(C1P(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]6[cH]8[cH]51)[cH]1[cH]3[cH]4[cH]9[cH]71
Title of publication	Unsymmetrical Zirconacyclopentadienes from Isolated Zirconacyclopropenes with 1-Alkynylphosphine Ligands
Authors of publication	Miller, Adam D.; Johnson, Samuel A.; Tupper, Karl A.; McBee, Jennifer L.; Tilley, T. Don
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	4
Pages of publication	1252
a	12.5012 ± 0.0005 Å
b	18.8781 ± 0.0007 Å
c	17.1579 ± 0.0007 Å
α	90°
β	108.181 ± 0.001°
γ	90°
Cell volume	3847.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	0.868
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4068697.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068697.cif
39934	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068697 via cif-deposit CGI script.	4068697.cif