Crystallography Open Database

Information card for entry 1563321

Preview

Coordinates	1563321.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SIT_116PF6_150K
Formula	C21 H22 Cl F6 N2 O Os P
Calculated formula	C21 H22 Cl F6 N2 O Os P
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]6[c]1(CCCO)[Os]123456(Cl)[n]2ccccc2C=[N]1c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Osmium(II) Tethered Half-Sandwich Complexes: pH-dependent Aqueous Speciation and Transfer Hydrogenation in Cells
Authors of publication	Infante-Tadeo, Sonia; Rodriguez, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.
Journal of publication	Chemical Science
Year of publication	2021
a	8.9047 ± 0.0003 Å
b	13.1177 ± 0.0003 Å
c	19.501 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2277.9 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
266372 (current)	2021-06-11	cif/ Adding structures of 1563317, 1563318, 1563319, 1563320, 1563321, 1563322, 1563323, 1563324 via cif-deposit CGI script.	1563321.cif