Crystallography Open Database

Information card for entry 7709446

Preview

Coordinates	7709446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H34 Cl Fe N7 O4
Calculated formula	C16 H34 Cl Fe N7 O4
SMILES	[Fe]1234(ON5C6(N(O1)C1(N(O2)C5(CN(C6)C1)C)C)C)[NH]1CC[NH]3CC[NH]4CC1.[Cl-].OC
Title of publication	Iron(IV) Complexes with Tetraazaadamantane-based Ligands: Synthesis, Structure, Application in Dioxygen Activation and Labeling of Biomolecules
Authors of publication	Golovanov, Ivan; Leonov, Anton; Lesnikov, Vladislav; Pospelov, Evgeny; Frolov, Kirill V.; Korlyukov, Alexander; Nelyubina, Yulia V.; Novikov, Valentin V.; Sukhorukov, Alexey Yurievich
Journal of publication	Dalton Transactions
Year of publication	2022
a	18.597 ± 0.013 Å
b	13.184 ± 0.009 Å
c	19.167 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	4699 ± 6 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.1855
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1653
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
272862 (current)	2022-02-09	cif/ Adding structures of 7709446 via cif-deposit CGI script.	7709446.cif