Crystallography Open Database

Information card for entry 4088889

Preview

Coordinates	4088889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 I N2 Rh
Calculated formula	C22 H26 I N2 Rh
SMILES	CN1C2N(C=C1)C=C(c1ccccc1)[Rh]1345=2([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)I
Title of publication	Rhodium(III)-Catalyzed Nonaromatic sp2 C‒H Activation/Annulation Using NHC as a Directing and Functionalizable Group
Authors of publication	Thenarukandiyil, Ranjeesh; Thrikkykkal, Hridya; Choudhury, Joyanta
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	3007
a	11.6558 ± 0.0008 Å
b	10.0459 ± 0.0008 Å
c	17.6443 ± 0.0014 Å
α	90°
β	91.671 ± 0.003°
γ	90°
Cell volume	2065.1 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
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	0.0475
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
237870 (current)	2019-11-24	cif/ Adding structures of 4088887, 4088888, 4088889 via cif-deposit CGI script.	4088889.cif