Crystallography Open Database

Information card for entry 7004535

Preview

Coordinates	7004535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 N6 O2 Ti
Calculated formula	C50 H56 N6 O2 Ti
SMILES	[Ti]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	19.454 ± 0.002 Å
b	19.6057 ± 0.0015 Å
c	24.4069 ± 0.0018 Å
α	90°
β	90.122 ± 0.004°
γ	90°
Cell volume	9309 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1871
Weighted residual factors for all reflections included in the refinement	0.1966
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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