Crystallography Open Database

Information card for entry 4126690

Preview

Coordinates	4126690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H58 Mo N2 O
Calculated formula	C47 H58 Mo N2 O
SMILES	[Mo](=CC=C(C)C)(=Nc1c(cccc1C(C)C)C(C)C)(n1c(ccc1C)C)Oc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Correction to “Z-Selective Metathesis Homocoupling of 1,3-Dienes by Molybdenum and Tungsten Monoaryloxide Pyrrolide (MAP) Complexes”
Authors of publication	Townsend, Erik M.; Schrock, Richard R.; Hoveyda, Amir H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.7915 ± 0.0009 Å
b	18.6255 ± 0.0015 Å
c	20.4579 ± 0.0016 Å
α	90°
β	90.824 ± 0.001°
γ	90°
Cell volume	4111.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0372
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0749
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
202903 (current)	2017-11-08	cif/ Adding structures of 4126690 via cif-deposit CGI script.	4126690.cif