Crystallography Open Database

Information card for entry 7043828

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Coordinates	7043828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 Li2 Mn2 N6 O19
Calculated formula	C34 H40 Li2 Mn2 N6 O19
Title of publication	A highly stable l-alanine-based mono(aquated) Mn(ii) complex as a T1-weighted MRI contrast agent
Authors of publication	Khannam, Mahmuda; Weyhermüller, Thomas; Goswami, Upashi; Mukherjee, Chandan
Journal of publication	Dalton Trans.
Year of publication	2017
a	10.888 ± 0.0006 Å
b	13.065 ± 0.0012 Å
c	15.922 ± 0.0012 Å
α	71.613 ± 0.007°
β	73.658 ± 0.006°
γ	79.514 ± 0.006°
Cell volume	2051.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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