Crystallography Open Database

Information card for entry 4346557

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Coordinates	4346557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Mn N4 O6
Calculated formula	C16 H20.002 Mn N4 O6.001
Title of publication	Mono-, bi-, and trinuclear bis-hydrated Mn(2+) complexes as potential MRI contrast agents.
Authors of publication	Forgács, Attila; Regueiro-Figueroa, Martín; Barriada, José Luis; Esteban-Gómez, David; de Blas, Andrés; Rodríguez-Blas, Teresa; Botta, Mauro; Platas-Iglesias, Carlos
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	19
Pages of publication	9576 - 9587
a	10.7431 ± 0.0011 Å
b	10.4863 ± 0.001 Å
c	16.0766 ± 0.0018 Å
α	90°
β	95.271 ± 0.005°
γ	90°
Cell volume	1803.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0348
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231835 (current)	2019-11-23	cif/ Adding structures of 4346557 via cif-deposit CGI script.	4346557.cif