Crystallography Open Database

Information card for entry 7219637

7219636 << 7219637 >> 7219638

Preview

Coordinates	7219637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 Br3 Mn N3 O3
Calculated formula	C45 H39.5 Br3 Mn N3 O3
SMILES	Brc1cc2c(O[Mn]34(Oc5c(C=[N]3Cc3ccc(cc3)C)cc(Br)cc5)(Oc3ccc(Br)cc3C=[N]4Cc3ccc(cc3)C)[N](=C2)Cc2ccc(cc2)C)cc1
Title of publication	Mononuclear manganese (III) complexes of bidentate NO donor Schiff base ligands: synthesis, structural characterization, magnetic and catecholase studies
Authors of publication	Mahammad, Ali; Dutta, Arpan; Biswas, Surajit; Dolai, Malay; shaw, Bikash kumar; saha, Shyamal Kumar; Mondal, Abhishake
Journal of publication	RSC Adv.
Year of publication	2015
a	11.5135 ± 0.0004 Å
b	14.5392 ± 0.0006 Å
c	25.8603 ± 0.001 Å
α	103.534 ± 0.003°
β	90.011 ± 0.003°
γ	90.013 ± 0.003°
Cell volume	4208.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.165
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.1905
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
182989 (current)	2016-05-17	Fixing some Z values and formulae	7219637.cif
180527	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96.	7219637.cif
132357	2015-02-24	cif/ Adding structures of 7219636, 7219637, 7219638 via cif-deposit CGI script.	7219637.cif