Crystallography Open Database

Information card for entry 7710795

Preview

Coordinates	7710795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H66.5 F6 Ir N5.5 O0.5 P4
Calculated formula	C64 H66.5 F6 Ir N5.5 O0.5 P4
SMILES	c1(ccccc1)[P]1(c2ccccc2)Nc2c(cc(cc2)C)[IrH]1([N]#CC)([P](c1ccccc1)(c1ccccc1)Nc1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)Nc1ccc(cc1)C.C(#N)C.C(#N)C.CCOCC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cyclometalated iridium complexes based on monodentate aminophosphanes
Authors of publication	Palmese, Marco; Pérez-Torrente, Jesús J.; Passarelli, Vincenzo
Journal of publication	Dalton Transactions
Year of publication	2022
a	24.8378 ± 0.001 Å
b	23.4102 ± 0.0008 Å
c	20.6295 ± 0.0008 Å
α	90°
β	91.556 ± 0.002°
γ	90°
Cell volume	11990.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0413
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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