Crystallography Open Database

Information card for entry 4077691

Preview

Coordinates	4077691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 B F15 O Zr
Calculated formula	C32 H22 B F15 O Zr
SMILES	[Zr]1234567([cH]8[cH]4[cH]3[cH]2[cH]18)(c1c(c(c(c(c1F)F)F)F)F)([CH2]=[C]5([CH]6=[CH]7B(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C)[O](CC)CC
Title of publication	Synthesis, Fluxionality, and Propene Insertion Reactions of Zirconium Boryldiene Complexes with Sterically Undemanding Cp Ligands
Authors of publication	Corradi, Marco M.; Pindado, Gerardo Jiménez; Sarsfield, Mark J.; Thornton-Pett, Mark; Bochmann, Manfred
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	6
Pages of publication	1150
a	12.671 ± 0.0002 Å
b	11.974 ± 0.0001 Å
c	20.8219 ± 0.0003 Å
α	90°
β	99.093 ± 0.0008°
γ	90°
Cell volume	3119.45 ± 0.07 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178665 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/76.	4077691.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077691.cif
54671	2012-04-28	cif/ Adding structures of 4077691 via cif-deposit CGI script.	4077691.cif