Crystallography Open Database

Information card for entry 4084732

Preview

Coordinates	4084732.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ML 1405
Formula	C21.5 H29 Cl2 F3 Ir N3 O3 S
Calculated formula	C21.5 H29 Cl2 F3 Ir N3 O3 S
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	8.6215 ± 0.0003 Å
b	12.0541 ± 0.0004 Å
c	12.7969 ± 0.0004 Å
α	75.66 ± 0.002°
β	87.416 ± 0.002°
γ	87.231 ± 0.002°
Cell volume	1286.22 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	Yes
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.	4084732.cif
126805	2014-11-11	cif/ Adding structures of 4084731, 4084732 via cif-deposit CGI script.	4084732.cif