Crystallography Open Database

Information card for entry 4324895

Preview

Coordinates	4324895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H27 Cl F4 Ir N2 O2 P
Calculated formula	C44 H27 Cl F4 Ir N2 O2 P
SMILES	[Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([n]3c4ccccc4oc3c3cc(F)cc(F)c13)[n]1c3ccccc3oc1c1cc(F)cc(F)c21
Title of publication	Water Attack Umpolung Aromatic Systems To Release Hydrogen
Authors of publication	Tsun-Ren Chen; Hsiu-Pen Lee; Jhy-Der Chen
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	3645 - 3650
a	11.2481 ± 0.0003 Å
b	21.2316 ± 0.0006 Å
c	16.3065 ± 0.0004 Å
α	90°
β	94.798 ± 0.002°
γ	90°
Cell volume	3880.59 ± 0.18 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	8
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	0.0367
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation probe	x-ray
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
179351 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/48.	4324895.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324895.cif
43346	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324895 via cif-deposit CGI script.	4324895.cif