Crystallography Open Database

Information card for entry 1558326

Preview

Coordinates	1558326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H55 Ir N2 P2
Calculated formula	C32 H55 Ir N2 P2
SMILES	[IrH4]12[P](c3c4C2c2c(C(c4cc(N(C)C)c3)(C)C)cc(N(C)C)cc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
Title of publication	H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes
Authors of publication	Smith, Joel; Durrant, George; Ess, Daniel H.; Gelfand, Benjamin Sidney; Piers, Warren
Journal of publication	Chemical Science
Year of publication	2020
a	10.1782 ± 0.0006 Å
b	10.3488 ± 0.0005 Å
c	16.3633 ± 0.0011 Å
α	82.027 ± 0.003°
β	74.303 ± 0.004°
γ	82.556 ± 0.003°
Cell volume	1635.59 ± 0.17 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
253189 (current)	2020-06-17	cif/ Adding structures of 1558326, 1558327 via cif-deposit CGI script.	1558326.cif