Crystallography Open Database

Information card for entry 4344905

Preview

Coordinates	4344905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H74 Cl2 O2 Ti
Calculated formula	C48 H74 Cl2 O2 Ti
SMILES	[Ti](Cl)(Cl)(Oc1c2C(CC(c2cc2C(CC(c12)(C)C)(CC)CC)(CC)CC)(C)C)Oc1c2C(CC(c2cc2C(CC(c12)(C)C)(CC)CC)(CC)CC)(C)C
Title of publication	Synthesis and Structural Characterization of Lithium and Titanium Complexes Bearing a Bulky Aryloxide Ligand Based on a Rigid Fused-Ring s-Hydrindacene Skeleton.
Authors of publication	Kanazawa, Shoya; Ohira, Taishi; Goda, Shun; Hayakawa, Naoki; Tanikawa, Tomoharu; Hashizume, Daisuke; Ishida, Yutaka; Kawaguchi, Hiroyuki; Matsuo, Tsukasa
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	13
Pages of publication	6643 - 6652
a	10.5148 ± 0.0012 Å
b	14.6106 ± 0.0018 Å
c	29.947 ± 0.004 Å
α	90°
β	91.715 ± 0.0017°
γ	90°
Cell volume	4598.6 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184835 (current)	2016-08-04	cif/ Adding structures of 4344905 via cif-deposit CGI script.	4344905.cif