Crystallography Open Database

Information card for entry 4072426

Preview

Coordinates	4072426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 Ir N O3 P2
Calculated formula	C33 H50 Ir N O3 P2
SMILES	[Ir]12([P](c3c(N(c4ccc(cc4[P]1(C(C)C)C(C)C)C)C2OC(C)(C)C)ccc(c3)C)(C(C)C)C(C)C)(C#[O])C#[O]
Title of publication	Synthesis and Reactivity of Iridium(III) Dihydrido Aminocarbenes
Authors of publication	Whited, Matthew T.; Grubbs, Robert H.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	22
Pages of publication	5737
a	10.64 ± 0.003 Å
b	11.968 ± 0.003 Å
c	14.554 ± 0.004 Å
α	85.152 ± 0.005°
β	75.576 ± 0.004°
γ	67.644 ± 0.004°
Cell volume	1659.9 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
178613 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24.	4072426.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072426.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072426.cif
44414	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072424, 4072425, 4072426 via cif-deposit CGI script.	4072426.cif