Crystallography Open Database

Information card for entry 1554278

Preview

Coordinates	1554278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 Cl2 N2 O Ru
Calculated formula	C36 H44 Cl2 N2 O Ru
SMILES	[Ru]1(Cl)(Cl)([OH]C2C(=CCCC2(C)C)C=1c1ccccc1)=C1N(c2c(cc(C)cc2C)C)CCN1c1c(C)cc(cc1C)C
Title of publication	A general approach for the formation of oxygen-chelated ruthenium alkylidene complexes relying on the Thorpe‒Ingold effect
Authors of publication	Sabbasani, Venkata R.; Gupta, Saswata; Young Yun, Sang; Lee, Daesung
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	9
Pages of publication	1532
a	26.317 ± 0.004 Å
b	17.57 ± 0.002 Å
c	17.431 ± 0.002 Å
α	90°
β	110.1 ± 0.004°
γ	90°
Cell volume	7569 ± 1.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200.15 K
Number of distinct elements	6
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	0.0528
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
237088 (current)	2019-11-24	cif/ Adding structures of 1554277, 1554278 via cif-deposit CGI script.	1554278.cif