Crystallography Open Database

Information card for entry 4513978

Preview

Coordinates	4513978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 Cl3 Ir N2 O5
Calculated formula	C14 H16 Cl3 Ir N2 O5
SMILES	[Ir]1(Cl)(Cl)(Cl)(OC(=O)c2[n]1cccc2)[OH]C.O=C(OC)c1[nH+]cccc1
Title of publication	Detangling Catalyst Modification Reactions from the Oxygen Evolution Reaction by Online Mass Spectrometry
Authors of publication	Abril, Paula; del R\?ío, M. Pilar; Tejel, Cristina; Verhoeven, Tiny W. G. M.; Niemantsverdriet, J. W. Hans; Van der Ham, Cornelis J. M.; Kottrup, Konstantin G.; Hetterscheid, Dennis G. H.
Journal of publication	ACS Catalysis
Year of publication	2016
Pages of publication	7872
a	9.1361 ± 0.0019 Å
b	10.454 ± 0.002 Å
c	10.987 ± 0.002 Å
α	109.018 ± 0.003°
β	100.334 ± 0.003°
γ	109.417 ± 0.003°
Cell volume	885.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
187480 (current)	2016-10-22	cif/ Adding structures of 4513978 via cif-deposit CGI script.	4513978.cif