Crystallography Open Database

Information card for entry 7713692

Preview

Coordinates	7713692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 F12 N6 P2 Ru
Calculated formula	C23 H28 F12 N6 P2 Ru
SMILES	[Ru]1234([n]5ccccc5C[N]4(CC[N]2(C)Cc2[n]1cccc2)Cc1[n]3cccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Generation of Ru(III)-hypochlorite with resemblance to heme dependent haloperoxidase enzyme
Authors of publication	Kumar, Rakesh; Ahsan, Faiza; Awasthi, Ayushi; Swart, Marcel; Draksharapu, Apparao
Journal of publication	Dalton Transactions
Year of publication	2023
a	13.1578 ± 0.0015 Å
b	11.6873 ± 0.0013 Å
c	19.14 ± 0.002 Å
α	90°
β	103.637 ± 0.004°
γ	90°
Cell volume	2860.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.1349
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.2407
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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