Crystallography Open Database

Information card for entry 4113442

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Structure parameters

Formula	C62 H73 B N8 O4 Zn
Calculated formula	C62 H73 B N8 O4 Zn
SMILES	[Zn]123(Oc4cc(cc(c4O1)C(C)(C)C)c1ccc(cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)[n]1n(c(C)cc1c1ccc(cc1)C(C)C)[BH](n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1[n]3c(cc1C)c1ccc(cc1)C(C)C
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	14.23 ± 0.005 Å
b	17.95 ± 0.006 Å
c	25.171 ± 0.008 Å
α	80.091 ± 0.005°
β	75.019 ± 0.006°
γ	82.382 ± 0.006°
Cell volume	6092 ± 4 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 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	0.1545
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2199
Weighted residual factors for all reflections included in the refinement	0.2512
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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