Crystallography Open Database

Information card for entry 4328841

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Structure parameters

Formula	C34 H43 N3 Zr
Calculated formula	C34 H43 N3 Zr
SMILES	[Zr]123456(N=C7N(C=CN7c7c(cccc7C(C)C)C(C)C)c7c(cccc7C(C)C)C(C)C)[CH]7=[CH]6[CH]5=[CH]4[CH]3=[CH]2C17
Title of publication	From a Cycloheptatrienylzirconium Allyl Complex to a Cycloheptatrienylzirconium Imidazolin-2-iminato "Pogo Stick" Complex with Imido-Type Reactivity
Authors of publication	Andreas Glöckner; Thomas Bannenberg; Constantin G. Daniliuc; Peter G. Jones; Matthias Tamm
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4368 - 4378
a	21.1024 ± 0.0005 Å
b	16.9179 ± 0.0004 Å
c	17.0954 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6103.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328841.cif
179391	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/88.	4328841.cif
77840	2013-03-29	cif/ Adding structures of 4328841 via cif-deposit CGI script.	4328841.cif