Crystallography Open Database

Information card for entry 4127239

Preview

Coordinates	4127239.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5
Formula	C44 H51 Cl2 F6 Mo N3 O6 S2
Calculated formula	C44 H51 Cl2 F6 Mo N3 O6 S2
SMILES	[Mo](OS(=O)(=O)C(F)(F)F)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=Nc1c(cccc1)C(C)(C)C)(OS(=O)(=O)C(F)(F)F)=CC(C)(C)c1ccccc1.C(Cl)Cl
Title of publication	Mechanism of Olefin Metathesis with Neutral and Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes.
Authors of publication	Herz, Katharina; Podewitz, Maren; Stöhr, Laura; Wang, Dongren; Frey, Wolfgang; Liedl, Klaus R.; Sen, Suman; Buchmeiser, Michael R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8264 - 8276
a	22.397 ± 0.0012 Å
b	18.0764 ± 0.001 Å
c	11.9381 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4833.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0519
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
223203 (current)	2019-11-04	cif/ Updating files of 4127238, 4127239, 4127240 Original log message: Adding full bibliography for 4127238--4127240.cif.	4127239.cif
215086	2019-05-13	cif/ Adding structures of 4127239 via cif-deposit CGI script.	4127239.cif