Crystallography Open Database

Information card for entry 4082345

Preview

Coordinates	4082345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H42 Ir N4
Calculated formula	C47 H42 Ir N4
SMILES	[Ir]1234(=C5N(c6c1c(N1C=2N(c2c1cccc2)c1c(C)cc(C)cc1C)ccc6)c1c(N5c2c(C)cc(C)cc2C)cccc1)C[CH]3=[CH]4c1ccccc1
Title of publication	Mechanistic Studies of Alkene Isomerization Catalyzed by CCC-Pincer Complexes of Iridium
Authors of publication	Knapp, Spring Melody M.; Shaner, Sarah E.; Kim, Daniel; Shopov, Dimitar Y.; Tendler, Jennifer A.; Pudalov, David M.; Chianese, Anthony R.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	2
Pages of publication	473
a	15.04543 ± 0.00017 Å
b	15.4169 ± 0.00017 Å
c	21.5872 ± 0.0003 Å
α	90°
β	108.935 ± 0.0014°
γ	90°
Cell volume	4736.27 ± 0.11 Å³
Cell temperature	109.9 ± 0.14 K
Ambient diffraction temperature	109.9 ± 0.14 K
Number of distinct elements	4
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	0.0467
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for all reflections	0.1223
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.0038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4082345.cif
104378	2014-03-11	cif/ Adding structures of 4082345 via cif-deposit CGI script.	4082345.cif