Crystallography Open Database

Information card for entry 4127042

Preview

Coordinates	4127042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H63 B N4 Ru
Calculated formula	C57 H63 B N4 Ru
SMILES	[Ru]12345([n]6ccccc6CN6C=1N(C=C6)c1c(cc(cc1C)C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#[N]C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Unusual Rearrangement of an N-Donor-Functionalized N-Heterocyclic Carbene Ligand on Group 8 Metals.
Authors of publication	Liang, Qiuming; Salmon, Andrew; Kim, Patrick Jinhyung; Yan, Linfan; Song, Datong
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	8.9492 ± 0.0006 Å
b	26.3473 ± 0.0019 Å
c	20.6647 ± 0.0013 Å
α	90°
β	90.222 ± 0.003°
γ	90°
Cell volume	4872.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1522
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
205273 (current)	2018-01-17	cif/ Adding structures of 4127035, 4127036, 4127037, 4127038, 4127039, 4127040, 4127041, 4127042, 4127043 via cif-deposit CGI script.	4127042.cif