Crystallography Open Database

Information card for entry 4127238

Preview

Coordinates	4127238.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2a
Formula	C39 H41 F6 Mo N3 O7 S2
Calculated formula	C39 H41 F6 Mo N3 O7 S2
SMILES	[Mo]1(OS(=O)(=O)C(F)(F)F)(=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(=Nc2c(cccc2C)C)(OS(=O)(=O)C(F)(F)F)[O](c2c(C=1)cccc2)C
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	19.107 ± 0.0014 Å
b	12.1469 ± 0.0008 Å
c	17.3938 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4036.9 ± 0.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.0576
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4127238.cif
215085	2019-05-13	cif/ Adding structures of 4127238 via cif-deposit CGI script.	4127238.cif