Crystallography Open Database

Information card for entry 7713524

Preview

Coordinates	7713524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Br2 Mn N4 O6 Re
Calculated formula	C22 H26 Br2 Mn N4 O6 Re
SMILES	[Re](=O)(=O)(=O)[O-].Brc1cc2c(O[Mn]3456Oc7c(C=[N]3CCC[NH]4CC[NH]5CCC[N]6=C2)cc(Br)cc7)cc1
Title of publication	Spin-State Switching: Chemical Modulation and the Impact of Intermolecular Interactions in Manganese(III) Complexes
Authors of publication	Bagchi, Sukanya; Kamilya, Sujit; Mehta, Sakshi; Mandal, Subhankar; Bandyopadhyay, Arka; Narayan, Awadhesh; Ghosh, Subrata; Mondal, Abhishake
Journal of publication	Dalton Transactions
Year of publication	2023
a	16.8874 ± 0.0005 Å
b	9.7792 ± 0.0002 Å
c	17.5098 ± 0.0005 Å
α	90°
β	111.05 ± 0.002°
γ	90°
Cell volume	2698.69 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
285284 (current)	2023-07-20	cif/ Adding structures of 7713523, 7713524, 7713525, 7713526, 7713527, 7713528, 7713529, 7713530, 7713531 via cif-deposit CGI script.	7713524.cif