Crystallography Open Database

Information card for entry 4129242

Preview

Coordinates	4129242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H60 Cl F3 N2 O3 P2 Pd Ru S
Calculated formula	C58 H60 Cl F3 N2 O3 P2 Pd Ru S
SMILES	[Pd](=C1N(C)[c]23[c]4([Ru]56789%102([c]4([c]5([c]36C)C)C)[c]2([c]7([c]8([c]9([c]%102C)C)C)C)C)N1C)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
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	23.064 ± 0.002 Å
b	10.408 ± 0.001 Å
c	24.166 ± 0.002 Å
α	90°
β	104.88 ± 0.002°
γ	90°
Cell volume	5606.5 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	10
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	0.0935
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
240012 (current)	2019-11-25	cif/ Adding structures of 4129242 via cif-deposit CGI script.	4129242.cif