Crystallography Open Database

Information card for entry 4068602

Preview

Coordinates	4068602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H60 Ir N3 O P2 S2
Calculated formula	C45 H60 Ir N3 O P2 S2
SMILES	[Ir]123([P](c4c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c4)C)(C(C)C)C(C)C)(SC(OC(C)(C)C)N(C3=S)c1ccccc1)C#[N]c1ccccc1
Title of publication	Elucidation of Heterocumulene Activation by a Nucleophilic-at-Metal Iridium(I) Carbene
Authors of publication	Whited, Matthew T.; Grubbs, Robert H.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	1
Pages of publication	161
a	11.9942 ± 0.0012 Å
b	19.6212 ± 0.0019 Å
c	18.9319 ± 0.0019 Å
α	90°
β	98.997 ± 0.003°
γ	90°
Cell volume	4400.6 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0531
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178576 (current)	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 4/06/86.	4068602.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068602.cif
39896	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068600, 4068601, 4068602, 4068603 via cif-deposit CGI script.	4068602.cif