Crystallography Open Database

Information card for entry 7712529

Preview

Coordinates	7712529.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(thianth-py2)Mn(CO)3Br
Formula	C29 H22 Br Mn N2 O4 S2
Calculated formula	C29 H22 Br Mn N2 O4 S2
Title of publication	Distal scaffold flexibility accelerates ligand substitution kinetics in manganese(I) tricarbonyls: flexible thianthrene <i>versus</i> rigid anthracene scaffolds.
Authors of publication	Labrecque, Jordan; Cho, Yae-In; McIntosh, Daniel K.; Agboola, Faridat; Rose, Michael J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	8.7988 ± 0.0002 Å
b	9.5552 ± 0.0003 Å
c	17.5608 ± 0.0004 Å
α	74.444 ± 0.002°
β	80.984 ± 0.002°
γ	76.153 ± 0.002°
Cell volume	1374.22 ± 0.06 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 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	0.1048
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281716 (current)	2023-03-08	cif/ Adding structures of 7712528, 7712529 via cif-deposit CGI script.	7712529.cif