Crystallography Open Database

Information card for entry 7712048

7712047 << 7712048 >> 7712049

Preview

Coordinates	7712048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H39 F6 Fe N5 O7 S2
Calculated formula	C17 H29 F6 Fe N5 O6 S2
SMILES	[Fe]123([n]4n(c(cc4C)C)CC[N]41CC[N]2(C)CC[N]3(C)CC4)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Title of publication	An investigation of steric influence on the reactivity of Fe<sup>V</sup>(O)(OH) tautomers in stereospecific C-H hydroxylation.
Authors of publication	Mitra, Mainak; Brinkmeier, Alexander; Li, Yong; Borrell, Margarida; Call, Arnau; Lloret Fillol, Julio; Richmond, Michael G.; Costas, Miquel; Nordlander, Ebbe
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	12
Pages of publication	3596 - 3609
a	8.937 ± 0.0017 Å
b	16.024 ± 0.003 Å
c	19.794 ± 0.004 Å
α	90°
β	92.782 ± 0.003°
γ	90°
Cell volume	2831.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0976
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
283331 (current)	2023-05-05	cif/ Updating files of 7712048 Original log message: Adding full bibliography for 7712048.cif.	7712048.cif
280131	2023-01-06	cif/ Adding structures of 7712048 via cif-deposit CGI script.	7712048.cif