Crystallography Open Database

Information card for entry 4113443

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Coordinates	4113443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 N2 O4
Calculated formula	C17 H25 N2 O4
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	6.8165 ± 0.0006 Å
b	10.0414 ± 0.0009 Å
c	12.702 ± 0.0013 Å
α	86.415 ± 0.009°
β	78.737 ± 0.009°
γ	76.502 ± 0.007°
Cell volume	828.99 ± 0.14 Å³
Cell temperature	148 K
Ambient diffraction temperature	148 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections	0.044
Weighted residual factors for significantly intense reflections	0.044
Goodness-of-fit parameter for significantly intense reflections	1.94
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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