Crystallography Open Database

Information card for entry 4105138

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Coordinates	4105138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H51 B Cu F4 Fe N5
Calculated formula	C68 H51 B Cu F4 Fe N5
SMILES	[Cu]12([n]3c(nccc3C)c3[n]2cc([c]24[cH]5[cH]6[cH]([Fe]456789%10%11[cH]%12[cH]%10[cH]8[cH]9[cH]%12%11)[cH]27)cc3)[n]2c3c4c(ccc3ccc2c2c3c(cccc3)cc3c2cccc3)ccc(c2c3c(cccc3)cc3c2cccc3)[n]14.[B](F)(F)(F)[F-].c1cc(C)ccc1C
Title of publication	Intramolecular Electron Arrangement with a Rotative Trigger
Authors of publication	Shoko Kume; Kuniharu Nomoto; Tetsuro Kusamoto; Hiroshi Nishihara
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	14198 - 14199
a	11.807 ± 0.005 Å
b	11.176 ± 0.005 Å
c	40.409 ± 0.005 Å
α	90 ± 0.005°
β	94.775 ± 0.005°
γ	90 ± 0.005°
Cell volume	5314 ± 3 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.1952
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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