Crystallography Open Database

Information card for entry 4084731

Preview

Coordinates	4084731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H32 F3 Ir N2 O4 S2
Calculated formula	C19 H32 F3 Ir N2 O4 S2
SMILES	[Ir]1234(C)(=C5N(C=CN5C)C)([S](=O)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Oxyfunctionalization with Cp*IrIII(NHC)(Me)L Complexes
Authors of publication	Lehman, Matthew C.; Boyle, Paul D.; Sommer, Roger D.; Ison, Elon A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5081
a	13.548 ± 0.003 Å
b	15.244 ± 0.004 Å
c	23.09 ± 0.007 Å
α	90°
β	95.701 ± 0.007°
γ	90°
Cell volume	4745 ± 2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178736 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/47.	4084731.cif
126805	2014-11-11	cif/ Adding structures of 4084731, 4084732 via cif-deposit CGI script.	4084731.cif