Crystallography Open Database

Information card for entry 4512225

Preview

Coordinates	4512225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H51 Cl N5 Rh
Calculated formula	C39 H51 Cl N5 Rh
SMILES	[Rh]1(Cl)([n]2ccccc2)(=C2N(c3c(cccc3C(C)C)C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)[CH](n2nc(cc2C)C)=[CH2]1
Title of publication	Rhodium(I)-N-Heterocyclic Carbene Catalyst for Selective Coupling ofN-Vinylpyrazoles with Alkynes via C‒H Activation
Authors of publication	Azpíroz, Ramón; Rubio-Pérez, Laura; Di Giuseppe, Andrea; Passarelli, Vincenzo; Lahoz, Fernando J.; Castarlenas, Ricardo; Pérez-Torrente, Jesús J.; Oro, Luis A.
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	12
Pages of publication	4244
a	15.579 ± 0.0011 Å
b	13.803 ± 0.001 Å
c	18.6728 ± 0.0013 Å
α	90°
β	112.173 ± 0.001°
γ	90°
Cell volume	3718.4 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0499
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179669 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22.	4512225.cif
131317	2015-02-07	cif/ Updating files of 4512224, 4512225 Original log message: Adding full bibliography for 4512224--4512225.cif.	4512225.cif
126089	2014-10-31	cif/ Adding structures of 4512224, 4512225 via cif-deposit CGI script.	4512225.cif