Crystallography Open Database

Information card for entry 4344903

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Structure parameters

Formula	C28 H46 O
Calculated formula	C28 H46 O
SMILES	Oc1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC
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	19.295 ± 0.002 Å
b	7.9904 ± 0.001 Å
c	31.829 ± 0.004 Å
α	90°
β	92.287 ± 0.003°
γ	90°
Cell volume	4903.3 ± 1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4344903.cif
184833	2016-08-04	cif/ Adding structures of 4344903 via cif-deposit CGI script.	4344903.cif