Crystallography Open Database

Information card for entry 1565781

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Coordinates	1565781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Cl2 Mn N4 O6
Calculated formula	C26 H20 Cl2 Mn N4 O6
SMILES	C(=O)(c1ccccc1Cl)O[Mn]([n]1cc(ccc1)C#N)([n]1cc(ccc1)C#N)([OH2])([OH2])OC(=O)c1ccccc1Cl
Title of publication	Antiproliferative evaluation and supramolecular association involving electrostatically enhanced π-π interaction in isostructural coordination solids of Mn(II), Co(II) and Zn(II) chlorobenzoates: Experimental and theoretical studies
Authors of publication	Nashre-ul-Islam, Swah Mohd.; Dutta, Debajit; Verma, Akalesh K.; Nath, Hiren; Frontera, Antonio; Sharma, Pranay; Bhattacharyya, Manjit K.
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119161
a	7.207 ± 0.005 Å
b	13.706 ± 0.005 Å
c	14.195 ± 0.005 Å
α	90 ± 0.005°
β	101.567 ± 0.005°
γ	90 ± 0.005°
Cell volume	1373.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
271467 (current)	2021-12-16	cif/ Adding structures of 1565781 via cif-deposit CGI script.	1565781.cif