Crystallography Open Database

Information card for entry 4113446

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Coordinates	4113446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H69 B Mn N8 O4
Calculated formula	C224 H276 B4 Mn4 N32 O16
Title of publication	Trends in Metal-Biradical Exchange Interaction for First-Row MII(Nitronyl Nitroxide-Semiquinone) Complexes
Authors of publication	David A. Shultz; Kira E. Vostrikova; Scot H. Bodnar; Hyun-Joo Koo; Myung-Hwan Whangbo; Martin L. Kirk; Ezra C. Depperman; Jeff W. Kampf
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	1607 - 1617
a	12.828 ± 0.005 Å
b	17.777 ± 0.007 Å
c	24.075 ± 0.009 Å
α	90°
β	104.274 ± 0.006°
γ	90°
Cell volume	5321 ± 4 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	6
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	0.1258
Residual factor for significantly intense reflections	0.1033
Weighted residual factors for significantly intense reflections	0.2558
Weighted residual factors for all reflections included in the refinement	0.2668
Goodness-of-fit parameter for all reflections included in the refinement	1.193
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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