Crystallography Open Database

Information card for entry 8107710

Preview

Coordinates	8107710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 F6 Ir N7 P
Calculated formula	C30 H22 F6 Ir N7 P
SMILES	[Ir]123([n]4n(c5c3cccc5)ccc4)([n]3n(c4c2cccc4)ccc3)n2c3ccccc3nc2c2[n]1cccc2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Crystal structure of (2-(2-pyridine)-benzimidazole-κ 2 N,N′)-bis(1-phenylpyrazole-κ 2 C,N)iridium(III) hexafluorophosphate, C30H22F6IrN7P
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	1229 - 1231
a	8.8876 ± 0.0003 Å
b	32.8428 ± 0.0009 Å
c	10.501 ± 0.0003 Å
α	90°
β	106.623 ± 0.002°
γ	90°
Cell volume	2937.08 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0957
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287974 (current)	2023-12-04	cif/ Adding structures of 8107710 via cif-deposit CGI script.	8107710.cif