Crystallography Open Database

Information card for entry 4078148

Preview

Coordinates	4078148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H64 N6 Si2 Zr
Calculated formula	C47 H64 N6 Si2 Zr
SMILES	[Zr]123(N([Si](C)(C)C(C)(C)C)CC(CN1[Si](C)(C)C(C)(C)C)(C)c1[n]2cccc1)(N(N(c1ccccc1)c1ccccc1)C(=Cc1ccccc1)C3)[n]1ccccc1
Title of publication	[2 + 2] Cycloaddition Products of Zirconium and Hafnium Hydrazinediides with Allenes and Heteroallenes and Their Thermally Induced Rearrangements
Authors of publication	Gehrmann, Thorsten; Plundrich, Gudrun T.; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3346
a	11.14 ± 0.005 Å
b	22.176 ± 0.01 Å
c	19.373 ± 0.008 Å
α	90°
β	104.619 ± 0.01°
γ	90°
Cell volume	4631 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0454
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
178670 (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 4/07/81.	4078148.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078148.cif
57727	2012-05-18	cif/ Adding structures of 4078146, 4078147, 4078148, 4078149 via cif-deposit CGI script.	4078148.cif