Crystallography Open Database

Information card for entry 4330249

Preview

Coordinates	4330249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 Cl2 Mn N8 O10.15
Calculated formula	C34 H42 Cl2 Mn N8 O10.153
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	12.8799 ± 0.0016 Å
b	19.833 ± 0.003 Å
c	15.6275 ± 0.0019 Å
α	90°
β	94.077 ± 0.003°
γ	90°
Cell volume	3981.9 ± 0.9 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
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	0.0678
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179405 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/02.	4330249.cif
79500	2013-04-05	cif/ Adding structures of 4330249 via cif-deposit CGI script.	4330249.cif