Crystallography Open Database

Information card for entry 7710914

Preview

Coordinates	7710914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 F12 N6 P2 Ru
Calculated formula	C29 H32 F12 N6 P2 Ru
SMILES	[Ru]1234([N](Cc5[n]4cccc5)(Cc4[n]1cccc4)CC[N]3(Cc1ccccc1)Cc1[n]2cccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Spectroscopic characterization of a Ru(III)-OCl intermediate: A structural mimic for haloperoxidase enzyme
Authors of publication	Kumar, Rakesh; Awasthi, Ayushi; Gupta, Sikha; Eerlapally, Raju; Draksharapu, Apparao
Journal of publication	Dalton Transactions
Year of publication	2022
a	17.8918 ± 0.0013 Å
b	18.6494 ± 0.0014 Å
c	19.6329 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	6550.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
277062 (current)	2022-08-04	cif/ Adding structures of 7710914 via cif-deposit CGI script.	7710914.cif