Crystallography Open Database

Information card for entry 7049513

Preview

Coordinates	7049513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H19.5 F3 Mn0.5 N3.5 O4 S
Calculated formula	C17.5 H19.5 F3 Mn0.5 N3.5 O4 S
Title of publication	Mn<sup>IV</sup>-Oxo complex of a bis(benzimidazolyl)-containing N5 ligand reveals different reactivity trends for Mn<sup>IV</sup>-oxo than Fe<sup>IV</sup>-oxo species.
Authors of publication	Denler, Melissa C.; Massie, Allyssa A.; Singh, Reena; Stewart-Jones, Eleanor; Sinha, Arup; Day, Victor W.; Nordlander, Ebbe; Jackson, Timothy A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	15
Pages of publication	5007 - 5021
a	19.166 ± 0.002 Å
b	19.2 ± 0.002 Å
c	11.2881 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4153.9 ± 0.8 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
224387 (current)	2019-11-08	cif/ Updating files of 7049513 Original log message: Adding full bibliography for 7049513.cif.	7049513.cif
214392	2019-03-28	cif/ Adding structures of 7049513 via cif-deposit CGI script.	7049513.cif