Crystallography Open Database

Information card for entry 1553456

Preview

Coordinates	1553456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 Cl2 N2 O3 Ru
Calculated formula	C36 H46 Cl2 N2 O3 Ru
SMILES	C1(C(C)(C)OC(=[O][Ru]=1(=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C)(Cl)Cl)C)C#CC1=CCC(C1O)(C)C
Title of publication	Structure and reactivity of sulfonamide- and acetate-chelated ruthenium alkylidene complexes
Authors of publication	Sabbasani, Venkata R.; Yun, Sang Young; Lee, Daesung
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	8
Pages of publication	939
a	20.114 ± 0.003 Å
b	8.8782 ± 0.001 Å
c	20.665 ± 0.003 Å
α	90°
β	105.736 ± 0.004°
γ	90°
Cell volume	3552 ± 0.8 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
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	0.0939
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2425
Weighted residual factors for all reflections included in the refinement	0.253
Goodness-of-fit parameter for all reflections included in the refinement	1.218
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235018 (current)	2019-11-23	cif/ Adding structures of 1553453, 1553454, 1553455, 1553456, 1553457, 1553458 via cif-deposit CGI script.	1553456.cif