Crystallography Open Database

Information card for entry 8107691

Preview

Coordinates	8107691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 F6 Ir N6 P
Calculated formula	C34 H26 F6 Ir N6 P
SMILES	[Ir]123([n]4n(c5c2cccc5)ccc4)([n]2n(c4c3cccc4)ccc2)[n]2c3ccccc3ccc2C=[N]1c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Crystal structure of (2-phenylimino methylquinoline-κ 2 N,N′)-bis(1–phenylpyrazole-κ 2 C,N)-iridium(III) hexafluorophosphate, C34H26F6IrN6P
Authors of publication	Qian, Jun; Chen, Chunjie; Ma, Liang; Wang, Yida
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1165 - 1167
a	11.929 ± 0.002 Å
b	12.653 ± 0.003 Å
c	21.707 ± 0.004 Å
α	90°
β	105.48 ± 0.03°
γ	90°
Cell volume	3157.5 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.045
Weighted residual factors for all reflections included in the refinement	0.0461
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
287829 (current)	2023-11-28	cif/ Adding structures of 8107691 via cif-deposit CGI script.	8107691.cif