Crystallography Open Database

Information card for entry 4129243

Preview

Coordinates	4129243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Cl F3 N2 O3 Ru S
Calculated formula	C22 H30 Cl F3 N2 O3 Ru S
SMILES	[Ru]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5(C)[c]6([c]27[c]81N(C(Cl)N2C)C)C)C.S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	A structural investigation of the N-B interaction in an o-(N,N-dialkylaminomethyl)arylboronate system.
Authors of publication	Zhu, Lei; Shabbir, Shagufta H.; Gray, Mark; Lynch, Vincent M.; Sorey, Steven; Anslyn, Eric V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Journal issue	4
Pages of publication	1222 - 1232
a	16.2016 ± 0.0017 Å
b	8.6614 ± 0.0009 Å
c	17.9532 ± 0.0019 Å
α	90°
β	98.067 ± 0.002°
γ	90°
Cell volume	2494.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0301
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
240013 (current)	2019-11-25	cif/ Adding structures of 4129243 via cif-deposit CGI script.	4129243.cif