Crystallography Open Database

Information card for entry 1563322

Preview

Coordinates	1563322.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SIT_56C_150K
Formula	C23 H27 F6 N2 O3 Os P
Calculated formula	C23 H27 F6 N2 O3 Os P
SMILES	[cH]12[c]34[cH]5[cH]6[cH]7[cH]1[Os]124567([n]2cccc4c2c2c(cc4)ccc[n]12)OCCC3.[P](F)(F)(F)(F)(F)[F-].CO.CO
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	14.5072 ± 0.0003 Å
b	11.075 ± 0.0002 Å
c	15.5411 ± 0.0003 Å
α	90°
β	104.426 ± 0.0007°
γ	90°
Cell volume	2418.22 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1563322.cif