Crystallography Open Database

Information card for entry 4516212

Preview

Coordinates	4516212.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MoTp(NO)(DMAP)(η2-Cyclohexene)
Formula	C22 H30 B Mo N9 O
Calculated formula	C22 H30 B Mo N9 O
SMILES	[Mo]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)([n]1ccc(N(C)C)cc1)[CH]1=[CH]3CCCC1
Title of publication	Electron-Transfer Chain Catalysis of η2-Arene, η2-Alkene, and η2-Ketone Exchange on Molybdenum
Authors of publication	Dakermanji, Steven J.; Smith, Jacob A.; Westendorff, Karl S.; Pert, Emmit K.; Chung, Andrew D.; Myers, Jeffery T.; Welch, Kevin D.; Dickie, Diane A.; Harman, W. Dean
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	11274
a	10.6622 ± 0.0003 Å
b	18.8079 ± 0.0005 Å
c	12.1539 ± 0.0004 Å
α	90°
β	94.352 ± 0.001°
γ	90°
Cell volume	2430.24 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0321
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
227448 (current)	2019-11-12	cif/ Adding structures of 4516212 via cif-deposit CGI script.	4516212.cif