Crystallography Open Database

Information card for entry 4087818

Preview

Coordinates	4087818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H60 Lu2 S
Calculated formula	C40 H60 Lu2 S
SMILES	[Lu]12345678(S[Lu]9%10%11%12%13%14%15%16([c]%17([c]9([c]%10([c]%11([c]%12%17C)C)C)C)C)[c]9([c]%13([c]%14([c]%15([c]%169C)C)C)C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
Title of publication	Dinitrogen Reduction, Sulfur Reduction, and Isoprene Polymerization via Photochemical Activation of Trivalent Bis(cyclopentadienyl) Rare-Earth-Metal Allyl Complexes
Authors of publication	Fieser, Megan E.; Johnson, Casey W.; Bates, Jefferson E.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4387
a	10.5471 ± 0.0005 Å
b	11.3849 ± 0.0006 Å
c	16.6188 ± 0.0009 Å
α	77.2811 ± 0.0007°
β	76.8625 ± 0.0007°
γ	85.1302 ± 0.0007°
Cell volume	1894.36 ± 0.17 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
237018 (current)	2019-11-24	cif/ Adding structures of 4087815, 4087816, 4087817, 4087818 via cif-deposit CGI script.	4087818.cif