Crystallography Open Database

Information card for entry 1502142

Preview

Coordinates	1502142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 Br N2 Rh
Calculated formula	C21 H30 Br N2 Rh
SMILES	[Rh]123(Br)(=C4N(C(C)C)c5ccccc5N4C(C)C)[CH]4CC[CH]1=[CH]2CC[CH]3=4
Title of publication	Rhodium(NHC)-catalyzed O-arylation of aryl bromides.
Authors of publication	Kim, Hyun Jin; Kim, Min; Chang, Sukbok
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2368 - 2371
a	9.7809 ± 0.0004 Å
b	15.4141 ± 0.0006 Å
c	13.4965 ± 0.0005 Å
α	90°
β	97.714 ± 0.001°
γ	90°
Cell volume	2016.37 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0958
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1846
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502142.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502142.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502142.cif
35460	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502142 via cif-deposit CGI script.	1502142.cif