Crystallography Open Database

Information card for entry 7044882

Preview

Coordinates	7044882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 F6 Ir N5 O6 S2
Calculated formula	C27 H32 F6 Ir N5 O6 S2
Title of publication	Unveiling the role of ancillary ligands in acceptorless benzyl alcohol dehydrogenation and etherification mediated by mesoionic carbene iridium complexes.
Authors of publication	Vivancos, Ángela; Petronilho, Ana; Cardoso, Joao; Müller-Bunz, Helge; Albrecht, Martin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	47
Journal issue	1
Pages of publication	74 - 82
a	11.5139 ± 0.0001 Å
b	12.1655 ± 0.0001 Å
c	12.3732 ± 0.0001 Å
α	82.8016 ± 0.0007°
β	85.3357 ± 0.0007°
γ	68.0905 ± 0.0008°
Cell volume	1594.17 ± 0.02 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	0.0351
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229388 (current)	2019-11-17	cif/ Updating files of 7044881, 7044882 Original log message: Adding full bibliography for 7044881--7044882.cif.	7044882.cif
203664	2017-11-28	cif/ Adding structures of 7044881, 7044882 via cif-deposit CGI script.	7044882.cif