Crystallography Open Database

Information card for entry 4125291

Preview

Coordinates	4125291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 Cl2 N3 O Rh
Calculated formula	C18 H24 Cl2 N3 O Rh
SMILES	[Rh]123(Cl)([n]4c5cccc4C[N]1(C)Cc1c3c(ccc1)C[N]2(C)C5)Cl.OC
Title of publication	Isolation of Key Organometallic Aryl-Co(III) Intermediates in Cobalt-Catalyzed C(sp(2))-H Functionalizations and New Insights into Alkyne Annulation Reaction Mechanisms.
Authors of publication	Planas, Oriol; Whiteoak, Christopher J.; Martin-Diaconescu, Vlad; Gamba, Ilaria; Luis, Josep M.; Parella, Teodor; Company, Anna; Ribas, Xavi
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	43
Pages of publication	14388 - 14397
a	9.6236 ± 0.0009 Å
b	16.615 ± 0.0016 Å
c	11.8767 ± 0.0011 Å
α	90°
β	91.405 ± 0.002°
γ	90°
Cell volume	1898.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0301
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
187912 (current)	2016-11-06	cif/ Updating files of 4125287, 4125288, 4125289, 4125290, 4125291 Original log message: Adding full bibliography for 4125287--4125291.cif.	4125291.cif
187486	2016-10-22	cif/ Adding structures of 4125291 via cif-deposit CGI script.	4125291.cif