Crystallography Open Database

Information card for entry 7046122

Preview

Coordinates	7046122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H41 B F23.71 Ir S2 Si
Calculated formula	C55 H41 B F23.707 Ir S2 Si
Title of publication	Alkene-alkyl interconversion: an experimental and computational study of the olefin insertion and β-hydride elimination processes.
Authors of publication	Azpeitia, S.; Prieto, U.; San Sebastián, E; Rodríguez-Diéguez, A; Garralda, M. A.; Huertos, M. A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	19
Pages of publication	6808 - 6818
a	12.2683 ± 0.0005 Å
b	12.4775 ± 0.0005 Å
c	19.1517 ± 0.0009 Å
α	73.97 ± 0.002°
β	89.285 ± 0.002°
γ	81.529 ± 0.002°
Cell volume	2785.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1023
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.232
Weighted residual factors for all reflections included in the refinement	0.2467
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229606 (current)	2019-11-17	cif/ Updating files of 7046120, 7046121, 7046122 Original log message: Adding full bibliography for 7046120--7046122.cif.	7046122.cif
207498	2018-04-27	cif/ Adding structures of 7046120, 7046121, 7046122 via cif-deposit CGI script.	7046122.cif