Crystallography Open Database

Information card for entry 7223930

Preview

Coordinates	7223930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H66 N2 O2 Zr
Calculated formula	C48 H66 N2 O2 Zr
SMILES	c12c(cc(C(C)(C)C)cc1C[N]13[Zr]4(O2)(Cc2ccccc2)([N](CC3)(CC1)Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O4)Cc1ccccc1)C(C)(C)C
Title of publication	Intramolecular hydroamination reactions catalyzed by zirconium complexes bearing bridged bis(phenolato) ligands
Authors of publication	Zhang, Yu; Sun, Qiu; Wang, Yaorong; Yuan, Dan; Yao, Yingming; Shen, Qi
Journal of publication	RSC Adv.
Year of publication	2016
a	12.6905 ± 0.0004 Å
b	29.8425 ± 0.0013 Å
c	12.0229 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4553.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.1392
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.1831
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
174569 (current)	2016-01-19	cif/ Adding structures of 7223930, 7223931 via cif-deposit CGI script.	7223930.cif