Crystallography Open Database

Information card for entry 4350698

Preview

Coordinates	4350698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Br Ir N4 O
Calculated formula	C16 H14 Br Ir N4 O
SMILES	[Ir]1(=C2N(C=CN2c2[n]1cccc2C)c1ncccc1C)(Br)C#[O]
Title of publication	On the concept of hemilability: insights into a donor-functionalized iridium(I) NHC motif and its impact on reactivity.
Authors of publication	Riener, Korbinian; Bitzer, Mario J.; Pöthig, Alexander; Raba, Andreas; Cokoja, Mirza; Herrmann, Wolfgang A.; Kühn, Fritz E
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	24
Pages of publication	12767 - 12777
a	9.592 ± 0.004 Å
b	14.314 ± 0.007 Å
c	11.984 ± 0.006 Å
α	90°
β	104.68 ± 0.02°
γ	90°
Cell volume	1591.7 ± 1.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
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	0.0476
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0364
Weighted residual factors for all reflections included in the refinement	0.0417
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
239988 (current)	2019-11-25	cif/ Adding structures of 4350693, 4350694, 4350695, 4350696, 4350697, 4350698 via cif-deposit CGI script.	4350698.cif