Crystallography Open Database

Information card for entry 4082769

Preview

Coordinates	4082769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H52 Cl2 N2 O Zr
Calculated formula	C58 H52 Cl2 N2 O Zr
Title of publication	Synthesis and Reactivity of Bis(η5:η1-pentafulvene)zirconium Complexes
Authors of publication	Ebert, Hanna; Timmermann, Vanessa; Oswald, Tim; Saak, Wolfgang; Schmidtmann, Marc; Friedemann, Marion; Haase, Detlev; Beckhaus, Rüdiger
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	6
Pages of publication	1440
a	13.9758 ± 0.0004 Å
b	9.9089 ± 0.0003 Å
c	16.8678 ± 0.0005 Å
α	90°
β	93.212 ± 0.002°
γ	90°
Cell volume	2332.26 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178716 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/27.	4082769.cif
108252	2014-03-29	cif/ Adding structures of 4082764, 4082765, 4082766, 4082767, 4082768, 4082769, 4082770, 4082771, 4082772 via cif-deposit CGI script.	4082769.cif