Crystallography Open Database

Information card for entry 4063509

Preview

Coordinates	4063509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Cl N Rh
Calculated formula	C21 H23 Cl N Rh
SMILES	[Rh]12345(Cl)([n]6ccccc6c6ccccc16)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Mechanistic Study of Acetate-Assisted C‒H Activation of 2-Substituted Pyridines with [MCl2Cp*]2(M = Rh, Ir) and [RuCl2(p-cymene)]2
Authors of publication	Boutadla, Youcef; Al-Duaij, Omar; Davies, David L.; Griffith, Gerald A.; Singh, Kuldip
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	2
Pages of publication	433 - 440
a	7.4528 ± 0.0013 Å
b	14.78 ± 0.003 Å
c	16.956 ± 0.003 Å
α	90°
β	102.644 ± 0.003°
γ	90°
Cell volume	1822.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0465
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	4063509.cif
178530	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/35.	4063509.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063509.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063509.cif
22837	2011-07-27	../uploads/cif-deposit/cod/cif Adding structures of 4063508, 4063509, 4063510, 4063511, 4063512, 4063513, 4063514, 4063515 via cif-deposit CGI script.	4063509.cif