Crystallography Open Database

Information card for entry 4089070

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Structure parameters

Formula	C55 H69 B F15 N3 Zr
Calculated formula	C55 H69 B F15 N3 Zr
SMILES	[Zr](N(C1CCCCC1)C1CCCCC1)(N(C1CCCCC1)C1CCCCC1)N(C1CCCCC1)C1CCCCC1.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C
Title of publication	Zwitterionic d0Metal Complexes [(Cy2N)3M]+[(μ-Me)B(C6F5)3]−(M = Ti, Zr, Hf) Derived from Tris(dicyclohexylamido)methyl Metal Precursors
Authors of publication	Adler, Christian; Frerichs, Nils; Schmidtmann, Marc; Beckhaus, Rüdiger
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	21
Pages of publication	3728
a	25.1423 ± 0.0008 Å
b	12.1416 ± 0.0004 Å
c	17.4552 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5328.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0567
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4089070.cif
237962	2019-11-24	cif/ Adding structures of 4089067, 4089068, 4089069, 4089070, 4089071 via cif-deposit CGI script.	4089070.cif