Crystallography Open Database

Information card for entry 4131795

Preview

Coordinates	4131795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H68 Al Ir Si2
Calculated formula	C40 H68 Al Ir Si2
SMILES	[C]12([Al]([C]3(=[CH]4C5[CH]=1[Ir]1672345[CH]2=[CH]1CC[CH]7=[CH]6CC2)[Si](C(C)C)(C(C)C)C(C)C)c1c(cc(cc1C)C)C)[Si](C(C)C)(C(C)C)C(C)C
Title of publication	Aluminabenzene-Rh and -Ir Complexes: Synthesis, Structure, and Application toward Catalytic C-H Borylation.
Authors of publication	Nakamura, Taichi; Suzuki, Katsunori; Yamashita, Makoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	49
Pages of publication	17763 - 17766
a	8.7203 ± 0.001 Å
b	14.6657 ± 0.0017 Å
c	15.3905 ± 0.0018 Å
α	88.56 ± 0.003°
β	86.647 ± 0.004°
γ	81.429 ± 0.003°
Cell volume	1942.7 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.041
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	0.775
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241946 (current)	2019-11-25	cif/ Adding structures of 4131794, 4131795, 4131796, 4131797 via cif-deposit CGI script.	4131795.cif