Crystallography Open Database

Information card for entry 2312026

2312025 << 2312026 >> 2312027

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Structure parameters

Chemical name	Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)bis(2,4,6-trimethylbenzoato-κ<i>O</i>)manganese(II)
Formula	C40 H54 Mn N4 O8
Calculated formula	C40 H54 Mn N4 O8
Title of publication	Crystal structure and Hirshfeld surface analysis of di-aqua-bis-(<i>N</i>,<i>N</i>-di-ethyl-nicotinamide-κ<i>N</i><sup>1</sup>)bis-(2,4,6-tri-methyl-benzoato-κ<i>O</i>)manganese(II).
Authors of publication	Hökelek, Tuncer; Özkaya, Safiye; Necefoğlu, Hacali
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 4
Pages of publication	422 - 427
a	13.104 ± 0.0004 Å
b	10.8828 ± 0.0003 Å
c	15.7167 ± 0.0004 Å
α	90°
β	111.57 ± 0.002°
γ	90°
Cell volume	2084.37 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0634
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2312026.cif 2312026.hkl
258514	2020-10-21	cif/ hkl/ Adding structures of 2312026 via cif-deposit CGI script.	2312026.cif 2312026.hkl