Crystallography Open Database

Information card for entry 7044881

Preview

Coordinates	7044881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 F6 Ir N5 O7 S2
Calculated formula	C21 H30 F6 Ir N5 O7 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	11.7545 ± 0.0002 Å
b	15.1242 ± 0.0002 Å
c	16.9226 ± 0.0003 Å
α	90°
β	106.402 ± 0.002°
γ	90°
Cell volume	2886.02 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0438
Weighted residual factors for all reflections included in the refinement	0.0457
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7044881.cif
203664	2017-11-28	cif/ Adding structures of 7044881, 7044882 via cif-deposit CGI script.	7044881.cif