Crystallography Open Database

Information card for entry 1548887

Preview

Coordinates	1548887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 Ba F6 Fe N3 O12.5 S2
Calculated formula	C26 H27 Ba F6 Fe N3 O12.5 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	9.5075 ± 0.0004 Å
b	27.3543 ± 0.0012 Å
c	28.8412 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	7500.8 ± 0.6 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	8
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.195
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
228800 (current)	2019-11-17	cif/ Updating files of 1548883, 1548884, 1548885, 1548886, 1548887 Original log message: Adding full bibliography for 1548883--1548887.cif.	1548887.cif
206283	2018-02-08	cif/ Adding structures of 1548883, 1548884, 1548885, 1548886, 1548887 via cif-deposit CGI script.	1548887.cif