Crystallography Open Database

Information card for entry 4088888

Preview

Coordinates	4088888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H28 Cl3 N3 O
Calculated formula	C39 H28 Cl3 N3 O
SMILES	c12c(c(c3c(ccnc3)n1cc1c(c(cc[n+]21)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.[Cl-].O
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	8.6492 ± 0.0001 Å
b	14.5632 ± 0.0002 Å
c	14.5731 ± 0.0002 Å
α	63.439 ± 0.001°
β	73.677 ± 0.001°
γ	88.306 ± 0.001°
Cell volume	1565.81 ± 0.04 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0586
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4088888.cif