Crystallography Open Database

Information card for entry 4347493

Preview

Coordinates	4347493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H169 Na3 O12 Zr2
Calculated formula	C112 H169 Na3 O12 Zr2
SMILES	[Zr]12345(Oc6c(cc(cc6C65c5c([O]1[Na]1([O]2c2c6cc(cc2C(C)(C)C)C(C)(C)C)[O](C)CC[O]1C)c(cc(c5)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[H][Zr]125([O](c6c(C75c5c([O]1[Na]1([O]2c2c7cc(cc2C(C)(C)C)C(C)(C)C)[O](C)CC[O]1C)c(cc(c5)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)[Na]1[O](C)CC[O]1C)([H]3)[H]4.Cc1ccccc1.Cc1ccccc1
Title of publication	Zirconium Hydride Complex Supported by a Tetradentate Carbon-Centered Tripodal Tris(aryloxide) Ligand: Synthesis, Structure, and Reactivity.
Authors of publication	Nakanishi, Yusuke; Ishida, Yutaka; Kawaguchi, Hiroyuki
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	8
Pages of publication	3967 - 3973
a	20.449 ± 0.002 Å
b	32.406 ± 0.003 Å
c	17.828 ± 0.002 Å
α	90°
β	112.518 ± 0.001°
γ	90°
Cell volume	10913.4 ± 1.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1053
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1964
Weighted residual factors for all reflections included in the refinement	0.2177
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232341 (current)	2019-11-23	cif/ Adding structures of 4347493, 4347494, 4347495, 4347496 via cif-deposit CGI script.	4347493.cif