Crystallography Open Database

Information card for entry 7004536

Preview

Coordinates	7004536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 N6 O2 Zr
Calculated formula	C50 H56 N6 O2 Zr
SMILES	[Zr]12([N](c3c(c4c(OC)cccc4C)c(ccc3)C)=Cc3n1ccc3)([N](c1c(c3c(OC)cccc3C)c(ccc1)C)=Cc1n2ccc1)(N(C)C)N(C)C.c1ccccc1
Title of publication	Lanthanide and group 4 metal complexes with new chiral biaryl-based NNO-donor ligands
Authors of publication	Zi, Guofu; Wang, Qiuwen; Xiang, Li; Song, Haibin
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	43
Pages of publication	5930 - 5944
a	11.628 ± 0.0009 Å
b	19.8068 ± 0.0015 Å
c	20.0566 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4619.3 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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