Crystallography Open Database

Information card for entry 7708639

Preview

Coordinates	7708639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N2 O3 Ru S
Calculated formula	C16 H22 N2 O3 Ru S
SMILES	[Ru]123456([NH]7[C@H](C(=O)O1)C[C@@H](O)C7)([c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C)N=C=S
Title of publication	Role of the (pseudo)halido ligand in ruthenium(II) <i>p</i>-cymene α-amino acid complexes in speciation, protein reactivity and cytotoxicity.
Authors of publication	Biancalana, Lorenzo; Zanda, Emanuele; Hadiji, Mouna; Zacchini, Stefano; Pratesi, Alessandro; Pampaloni, Guido; Dyson, Paul J.; Marchetti, Fabio
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
a	5.9679 ± 0.0009 Å
b	9.9595 ± 0.0015 Å
c	14.192 ± 0.002 Å
α	90°
β	90.801 ± 0.005°
γ	90°
Cell volume	843.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
270127 (current)	2021-10-29	cif/ Adding structures of 7708636, 7708637, 7708638, 7708639, 7708640, 7708641 via cif-deposit CGI script.	7708639.cif