Crystallography Open Database

Information card for entry 4330250

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Structure parameters

Formula	C62 H68 Cl3 Mn2 N13 O14
Calculated formula	C62 H68 Cl3 Mn2 N13 O14
Title of publication	A Magnetic Resonance Imaging Contrast Agent Capable of Detecting Hydrogen Peroxide
Authors of publication	Meng Yu; Ronald J. Beyers; John D. Gorden; Justin N. Cross; Christian R. Goldsmith
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9153 - 9155
a	11.5037 ± 0.0005 Å
b	14.5093 ± 0.0006 Å
c	22.4086 ± 0.001 Å
α	104.436 ± 0.003°
β	95.795 ± 0.003°
γ	108.249 ± 0.003°
Cell volume	3374.2 ± 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	0.1346
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2211
Weighted residual factors for all reflections included in the refinement	0.2434
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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