Crystallography Open Database

Information card for entry 4078898

Preview

Coordinates	4078898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H24 B F4 Ir N4 O2
Calculated formula	C38 H24 B F4 Ir N4 O2
Title of publication	Carbon Monoxide Induced Double Cyclometalation at the Iridium Center
Authors of publication	Rahaman, S. M. Wahidur; Dinda, Shrabani; Ghatak, Tapas; Bera, Jitendra K.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	15
Pages of publication	5533
a	18.571 ± 0.0016 Å
b	20.5555 ± 0.0019 Å
c	9.1403 ± 0.0008 Å
α	90°
β	107.124 ± 0.001°
γ	90°
Cell volume	3334.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178677 (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 4/07/88.	4078898.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078898.cif
66434	2012-09-09	cif/ Adding structures of 4078897, 4078898, 4078899 via cif-deposit CGI script.	4078898.cif