Crystallography Open Database

Information card for entry 4068696

Preview

Coordinates	4068696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 N P Zr
Calculated formula	C38 H36 N P Zr
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	10.0566 ± 0.0006 Å
b	8.5559 ± 0.0005 Å
c	35.792 ± 0.002 Å
α	90°
β	94.276 ± 0.001°
γ	90°
Cell volume	3071.1 ± 0.3 Å³
Cell temperature	173.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for all reflections	0.0395
Weighted residual factors for all reflections included in the refinement	0.0366
Goodness-of-fit parameter for all reflections included in the refinement	1.407
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4068696.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068696.cif
39933	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068696 via cif-deposit CGI script.	4068696.cif