Crystallography Open Database

Information card for entry 1571312

Preview

Coordinates	1571312.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate
Formula	C50 H56 F12 N10 O3 P2 Ru
Calculated formula	C50 H56 F12 N10 O3 P2 Ru
SMILES	[Ru]1234([n]5c6ccccc6[nH]c5c5[n]1c(ccc5)c1[n]2c2c([nH]1)cccc2)[n]1c2ccccc2[nH]c1c1[n]3c(ccc1)c1[n]4c2c([nH]1)cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC.O(CC)CC.O(CC)CC
Title of publication	Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate
Authors of publication	Althubyani, Layla M.; MacLean, Brian J.; Robertson, Katherine N.; Aquino, Manuel A.S.
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	3
a	26.718 ± 0.004 Å
b	9.8834 ± 0.0013 Å
c	20.648 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5452.4 ± 1.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1046
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.1934
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	1.184
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
290712 (current)	2024-03-29	cif/ Adding structures of 1571312 via cif-deposit CGI script.	1571312.cif