Crystallography Open Database

Information card for entry 4514660

Preview

Coordinates	4514660.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ep371-3
Formula	C24 H42 F6 N2 P2 Ru
Calculated formula	C24 H42 F6 N2 P2 Ru
SMILES	[Ru]12345([P](C(C)C)(C(C)C)c6n(cc([n]16)C(C)(C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Dynamic π-Bonding of Imidazolyl Substituent in a Formally 16-Electron Cp*Ru(κ2-P,N)+ Catalyst Allows Dramatic Rate Increases in (E)-Selective Monoisomerization of Alkenes
Authors of publication	Paulson, Erik R.; Moore, Curtis E.; Rheingold, Arnold L.; Pullman, David P.; Sindewald, Ryan W.; Cooksy, Andrew L.; Grotjahn, Douglas B.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	7217
a	22.7385 ± 0.0008 Å
b	13.1551 ± 0.0005 Å
c	9.5634 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2860.67 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1768
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219838 (current)	2019-10-28	cif/ Adding structures of 4514660 via cif-deposit CGI script.	4514660.cif