Crystallography Open Database

Information card for entry 4085028

Preview

Coordinates	4085028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H75 N3 Zr
Calculated formula	C40 H75 N3 Zr
SMILES	[Zr](N(C1CCCCC1)C1CCCCC1)(N(C1CCCCC1)C1CCCCC1)(N(C1CCCCC1)C1CCCCC1)CCCC
Title of publication	Remarkably Robust Mono-n-butyl Group IV Dicyclohexylamido Complexes {(Cy)2N}3M(n-butyl) (Cy: cyclohexyl [C6H11], M: Ti, Zr)
Authors of publication	Adler, Christian; Tomaschun, Gabriele; Schmidtmann, Marc; Beckhaus, Rüdiger
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	24
Pages of publication	7011
a	10.7593 ± 0.0004 Å
b	13.683 ± 0.0006 Å
c	26.5889 ± 0.0011 Å
α	90°
β	92.211 ± 0.002°
γ	90°
Cell volume	3911.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0414
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
178739 (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 4/08/50.	4085028.cif
131463	2015-02-07	cif/ Updating files of 4085026, 4085027, 4085028, 4085029 Original log message: Adding full bibliography for 4085026--4085029.cif.	4085028.cif
128681	2014-12-13	cif/ Adding structures of 4085026, 4085027, 4085028, 4085029 via cif-deposit CGI script.	4085028.cif