Crystallography Open Database

Information card for entry 1548885

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Coordinates	1548885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 Ba Cl F6 Fe N3 O12 S2
Calculated formula	C26 H27 Ba Cl F6 Fe N3 O12 S2
Title of publication	Incorporation of redox-inactive cations promotes iron catalyzed aerobic C-H oxidation at mild potentials.
Authors of publication	Chantarojsiri, Teera; Ziller, Joseph W.; Yang, Jenny Y.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	9
Pages of publication	2567 - 2574
a	9.7023 ± 0.0006 Å
b	12.7853 ± 0.0007 Å
c	15.6368 ± 0.0009 Å
α	106.971 ± 0.001°
β	104.413 ± 0.001°
γ	98.178 ± 0.001°
Cell volume	1747.82 ± 0.18 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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