Crystallography Open Database

Information card for entry 4110821

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Coordinates	4110821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 B2 F11 N6 Ni
Calculated formula	C30 H33 B2 F11 N6 Ni
Title of publication	Observation of Intramolecular Paramagnetic T1 Spin Decoupling in the 13C NMR Spectra of Triazacyclohexane Complexes of Ni(II)
Authors of publication	Randolf Dag Köhn; Matthias Haufe; Gabriele Kociok-Köhn
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	10682 - 10683
a	10.8 ± 0.0001 Å
b	11.764 ± 0.0001 Å
c	14.749 ± 0.0002 Å
α	105.698 ± 0.001°
β	91.382 ± 0.001°
γ	100.045 ± 0.001°
Cell volume	1771.3 ± 0.03 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.0461
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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