Crystallography Open Database

Information card for entry 4068699

Preview

Coordinates	4068699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H35 P Zr
Calculated formula	C36 H35 P Zr
SMILES	[Zr]123456789(C(=C(C(=C1P(c1ccccc1)c1ccccc1)c1ccccc1)CC)CC)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
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	29.784 ± 0.006 Å
b	9.968 ± 0.002 Å
c	19.424 ± 0.004 Å
α	90°
β	96.4 ± 0.03°
γ	90°
Cell volume	5731 ± 2 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 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	0.1017
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
178576 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/86.	4068699.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068699.cif
39936	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068699 via cif-deposit CGI script.	4068699.cif