Crystallography Open Database

Information card for entry 1507928

Preview

Coordinates	1507928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H35 Cl Fe Ir N O4 P2
Calculated formula	C44 H35 Cl Fe Ir N O4 P2
SMILES	[Ir]1234([P]([c]56[Fe]789%10%11%12%13([cH]5[cH]7[cH]8[cH]69)[c]5([P]1(c1ccccc1)c1ccccc1)[cH]%10[cH]%11[cH]%12[cH]%135)(c1ccccc1)c1ccccc1)(OC(=O)c1c4cc(Cl)c(N(=O)=O)c1)[CH2]=[CH]2C3
Title of publication	Iridium-catalysed direct C-C coupling of methanol and allenes.
Authors of publication	Moran, Joseph; Preetz, Angelika; Mesch, Ryan A.; Krische, Michael J.
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	4
Pages of publication	287 - 290
a	17.8247 ± 0.0005 Å
b	11.4245 ± 0.0003 Å
c	35.8766 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7305.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.322
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507928.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507928.cif
62474	2012-07-09	cif/ Adding structures of 1507928 via cif-deposit CGI script.	1507928.cif