Crystallography Open Database

Information card for entry 4347496

Preview

Coordinates	4347496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C185 H300 N9 Na3 O18 Zr3
Calculated formula	C165 H252 N9 Na3 O18 Zr3
SMILES	[Zr]12345([O]6[Na]([O]2c2c(C4(c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)c1c6c(cc(c1)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[N]5=N#[N][Zr]1245([N](=N#[N][Zr]6789([N](=N#[N]3)[Na]3([O]6c6c(C9(c9c(O7)c(cc(c9)C(C)(C)C)C(C)(C)C)c7c([O]83)c(cc(c7)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)([O]3CCCC3)[O]3CCCC3)[O]3CCCC3)[Na]3([O]1c1c(C5(c5c(O2)c(cc(c5)C(C)(C)C)C(C)(C)C)c2c([O]43)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1
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	34.4443 ± 0.0009 Å
b	34.4443 ± 0.0009 Å
c	34.4443 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	40865.1 ± 1.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2933
Weighted residual factors for all reflections included in the refinement	0.321
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	4347496.cif