Crystallography Open Database

Information card for entry 7127754

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Structure parameters

Formula	C24 H38 F3 Fe N3 O6 S
Calculated formula	C24 H38 F3 Fe N3 O6 S
SMILES	S(=O)(=O)(O[Fe]123(OC(=O)C(=[O]2)c2ccccc2)[N]2(CC[N]1(C(C)C)CC[N]3(C(C)C)CC2)C(C)C)C(F)(F)F
Title of publication	Catalytic O<sub>2</sub> activation with synthetic models of α-ketoglutarate dependent oxygenases.
Authors of publication	Sánchez-Eguía, Brenda N; Serrano-Plana, Joan; Company, Anna; Costas, Miquel
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	92
Pages of publication	14369 - 14372
a	9.1103 ± 0.0009 Å
b	9.944 ± 0.001 Å
c	15.5023 ± 0.0016 Å
α	77.338 ± 0.002°
β	89.422 ± 0.002°
γ	88.622 ± 0.002°
Cell volume	1369.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7127754.cif
260471	2021-01-04	cif/ Adding structures of 7127754, 7127755, 7127756 via cif-deposit CGI script.	7127754.cif