Crystallography Open Database

Information card for entry 8107189

Preview

Coordinates	8107189.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>)pyridine-κ^2^<i>N</i>-bis(2-(2,4-\ difluorophenyl)pyridinato-κ^2^<i>C</i>,<i>N</i>)iridium(III) sesquihydrate
Formula	C30 H18 F4 Ir N5
Calculated formula	C30 H18 F4 Ir N5
SMILES	[Ir]123([n]4ccccc4c4c2cc(F)cc4F)([n]2ccccc2c2c3cc(F)cc2F)n2nccc2c2[n]1cccc2
Title of publication	Crystal structure of 2-(1H-pyrazol-3-yl-κN)pyridine-κN-bis(2-(2,4-difluorophenyl)pyridinato-κ 2 C,N)iridium(III) sesquihydrate, C30H18F4IrN5·1.5[H2O]
Authors of publication	Abdul Latiff, Aqilah; Chong, Yan Yi; Mark-Lee, Wun Fui; Kassim, Mohammad B.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	689 - 692
a	37.5562 ± 0.0005 Å
b	37.5562 ± 0.0005 Å
c	9.2031 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	12980.7 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.259
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
283718 (current)	2023-05-12	cif/ Adding structures of 8107189 via cif-deposit CGI script.	8107189.cif