Crystallography Open Database

Information card for entry 1556553

Preview

Coordinates	1556553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H50 O3 Ru
Calculated formula	C55 H50 O3 Ru
SMILES	[Ru]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]12[c]5([cH]6[cH]7[c]81C(O)(c1ccccc1)c1ccccc1)C(O[C@](O)([C@@H]2c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Ru]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]12[c]5([cH]6[cH]7[c]81C(O)(c1ccccc1)c1ccccc1)C(O[C@@](O)([C@H]2c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Ruthenium-Catalyzed Dimerization of 1,1-Diphenylpropargyl Alcohol to a Hydroxybenzocyclobutene and Related Reactions
Authors of publication	Nguyen, H.N.; Tashima, N.; Ikariya, T.; Kuwata, S.
Journal of publication	Inorganics
Year of publication	2017
Journal volume	5
Pages of publication	80
a	17.089 ± 0.004 Å
b	12.512 ± 0.003 Å
c	20.001 ± 0.004 Å
α	90°
β	107.378 ± 0.002°
γ	90°
Cell volume	4081.4 ± 1.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.359
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
245051 (current)	2019-12-13	cif/ Adding structures of 1556552, 1556553 via cif-deposit CGI script.	1556553.cif