Crystallography Open Database

Information card for entry 4132337

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Coordinates	4132337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 Ir O Ta
Calculated formula	C38 H50 Ir O Ta
SMILES	[Ir]1234([Ta](Oc5c(cccc5c5ccccc5)c5ccccc5)(CC(C)(C)C)CC(C)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	Metal-Metal Synergy in Well-Defined Surface Tantalum-Iridium Heterobimetallic Catalysts for H/D Exchange Reactions.
Authors of publication	Lassalle, Sébastien; Jabbour, Ribal; Schiltz, Pauline; Berruyer, Pierrick; Todorova, Tanya K.; Veyre, Laurent; Gajan, David; Lesage, Anne; Thieuleux, Chloé; Camp, Clément
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	11.3629 ± 0.0002 Å
b	18.5429 ± 0.0004 Å
c	18.9187 ± 0.0003 Å
α	63.368 ± 0.002°
β	83.67 ± 0.001°
γ	85.932 ± 0.001°
Cell volume	3540.51 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation probe	x-ray
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
242321 (current)	2019-11-26	cif/ Adding structures of 4132337 via cif-deposit CGI script.	4132337.cif