Crystallography Open Database

Information card for entry 4132339

Preview

Coordinates	4132339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H76 Ir2 Ta2
Calculated formula	C40 H76 Ir2 Ta2
SMILES	C(C(C)(C)C)[Ta]1(CC(C)(C)C)[IrH]2345([C]6([c]2([c]3([c]4([c]56C)C)C)C)C)[Ta]([IrH]23451[c]1([c]2([c]4([c]5([c]31C)C)C)C)C)(CC(C)(C)C)CC(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	14.4502 ± 0.001 Å
b	18.8905 ± 0.0009 Å
c	15.8769 ± 0.0009 Å
α	90°
β	94.102 ± 0.005°
γ	90°
Cell volume	4322.8 ± 0.4 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for all reflections	0.0986
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.0174
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
242323 (current)	2019-11-26	cif/ Adding structures of 4132339 via cif-deposit CGI script.	4132339.cif