Crystallography Open Database

Information card for entry 1563317

Preview

Coordinates	1563317.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SIT_107_03_needle_150K
Formula	C16 H18 Cl N O3 Os
Calculated formula	C16 H18 Cl N O3 Os
SMILES	[cH]12[c]3([cH]4[cH]5[cH]6[cH]1[Os]123456(Cl)[n]2c(C(=O)O1)cc(cc2)C)CCCO
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	5.9791 ± 0.0002 Å
b	18.0925 ± 0.0008 Å
c	14.6578 ± 0.0005 Å
α	90°
β	97.5759 ± 0.0019°
γ	90°
Cell volume	1571.79 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0443
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	1563317.cif