Crystallography Open Database

Information card for entry 4120519

4120518 << 4120519 >> 4120520

Preview

Coordinates	4120519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Cl N4 Rh
Calculated formula	C24 H28 Cl N4 Rh
SMILES	c12[n](cnc3c1ncn3C(C)C)[Rh]1345(c6c2cccc6)(Cl)[c]2([c]1([c]3([c]4([c]52C)C)C)C)C
Title of publication	Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group.
Authors of publication	Kim, Hyun Jin; Ajitha, Manjaly J.; Lee, Yongjae; Ryu, Jaeyune; Kim, Jin; Lee, Yunho; Jung, Yousung; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	3
Pages of publication	1132 - 1140
a	13.2892 ± 0.0012 Å
b	18.1896 ± 0.0017 Å
c	18.2801 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4418.8 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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
178982 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/05.	4120519.cif
106545	2014-03-15	cif/ Adding structures of 4120519 via cif-deposit CGI script.	4120519.cif