Crystallography Open Database

Information card for entry 4131796

Preview

Coordinates	4131796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H86 Al N2 Rh Si2
Calculated formula	C54 H86 Al N2 Rh Si2
SMILES	C1(=[CH]2C3[CH]4=[C]([Al]1(c1c(cc(cc1C)C)C)[n]1ccc(cc1)N(C)C)([Si](C(C)C)(C(C)C)C(C)C)[Rh]156234[CH]2=[CH]1CC[CH]5=[CH]6CC2)[Si](C(C)C)(C(C)C)C(C)C.Cc1ccccc1
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	12.7648 ± 0.0015 Å
b	28.618 ± 0.003 Å
c	15.3565 ± 0.0017 Å
α	90°
β	113.354 ± 0.0018°
γ	90°
Cell volume	5150.2 ± 1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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.	4131796.cif