Crystallography Open Database

Information card for entry 4079523

Preview

Coordinates	4079523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.38 H35 B Cl1.75 F24 Ir N4
Calculated formula	C49.38 H35 B Cl1.75 F23.97 Ir N4
Title of publication	Catalyzed Tandem C‒N/C‒C Bond Formation for the Synthesis of Tricyclic Indoles using Ir(III) Pyrazolyl-1,2,3-Triazolyl Complexes
Authors of publication	Wong, Chin Min; Vuong, Khuong Q.; Gatus, Mark R. D.; Hua, Carol; Bhadbhade, Mohan; Messerle, Barbara A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	21
Pages of publication	7500
a	28.8655 ± 0.0012 Å
b	12.9022 ± 0.0005 Å
c	29.8343 ± 0.0012 Å
α	90°
β	104.722 ± 0.001°
γ	90°
Cell volume	10746.4 ± 0.7 Å³
Cell temperature	155 ± 2 K
Ambient diffraction temperature	155 ± 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	0.0374
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.182
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
178684 (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 4/07/95.	4079523.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079523.cif
72465	2013-01-21	cif/ Adding structures of 4079518, 4079519, 4079520, 4079521, 4079522, 4079523, 4079524, 4079525, 4079526, 4079527 via cif-deposit CGI script.	4079523.cif