Crystallography Open Database

Information card for entry 2312116

Preview

Coordinates	2312116.cif
Structure factors	2312116.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>mer</i>-Tris[2-(1<i>H</i>-imidazol-2-yl-κ<i>N</i>^3^)pyrimidine-κ^2^<i>N</i>^1^]ruthenium(II) bis(hexafluoridophosphate) trihydrate
Formula	C21 H18 F12 N12 O3 P2 Ru
Calculated formula	C21 H18 F12 N12 O3 P2 Ru
SMILES	[Ru]123([n]4c([nH]cc4)c4[n]1cccn4)([n]1c([nH]cc1)c1[n]2cccn1)[n]1c([nH]cc1)c1[n]3cccn1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O
Title of publication	Crystal structure, electrochemical and spectroscopic investigation of <i>mer</i>-tris-[2-(1<i>H</i>-imidazol-2-yl-κ<i>N</i><sup>3</sup>)pyrimidine-κ<i>N</i><sup>1</sup>]ruthenium(II) bis-(hexa-fluorido-phosphate) trihydrate.
Authors of publication	Bibi, Naheed; Guerra, Renan Barrach; Huamaní, Luis Enrique Santa Cruz; Formiga, André Luiz Barboza
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 7
Pages of publication	874 - 877
a	13.0162 ± 0.0005 Å
b	13.6078 ± 0.0005 Å
c	18.3382 ± 0.0007 Å
α	90°
β	99.937 ± 0.002°
γ	90°
Cell volume	3199.4 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150.01 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	0.0866
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2174
Weighted residual factors for all reflections included in the refinement	0.2293
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
284001 (current)	2023-05-25	cif/ hkl/ Adding structures of 2312116 via cif-deposit CGI script.	2312116.cif 2312116.hkl