Crystallography Open Database

Information card for entry 7706709

Preview

Coordinates	7706709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 B Br4 Mn N4 O2
Calculated formula	C46 H40 B Br4 Mn N4 O2
SMILES	Brc1cc(Br)cc2C=[N]3[Mn]456(Oc7c(Br)cc(Br)cc7C=[N]5CCC[NH]4CC[NH]6CCC3)Oc12.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Effect of ligand substituents and tuning the spin-state switching in manganese(iii) complexes.
Authors of publication	Ghosh, Subrata; Bagchi, Sukanya; Kamilya, Sujit; Mondal, Abhishake
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	13
Pages of publication	4634 - 4642
a	14.8559 ± 0.0009 Å
b	22.7886 ± 0.0015 Å
c	14.2271 ± 0.0009 Å
α	90°
β	116.612 ± 0.002°
γ	90°
Cell volume	4306.3 ± 0.5 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.2267
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7706709.cif
266057	2021-06-05	cif/ Updating files of 7706708, 7706709, 7706710, 7706711, 7706712 Original log message: Adding full bibliography for 7706708--7706712.cif.	7706709.cif
262336	2021-03-02	cif/ Adding structures of 7706708, 7706709, 7706710, 7706711, 7706712 via cif-deposit CGI script.	7706709.cif