Crystallography Open Database

Information card for entry 4113734

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Coordinates	4113734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 Fe N2
Calculated formula	C50 H44 Fe N2
SMILES	[Fe]12345678([cH]9[c]1(c1ccccc1)[cH]2[cH]3[c]49c1ccc(cc1)CCc1cccc(N)c1)[cH]1[c]5(c2ccccc2)[cH]6[c]7([cH]18)c1ccc(cc1)CCc1cccc(N)c1
Title of publication	Light-Driven Open-Close Motion of Chiral Molecular Scissors
Authors of publication	Takahiro Muraoka; Kazushi Kinbara; Yuka Kobayashi; Takuzo Aida
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	5612 - 5613
a	11.844 ± 0.0006 Å
b	13.462 ± 0.0007 Å
c	13.775 ± 0.0008 Å
α	69.734 ± 0.003°
β	64.789 ± 0.004°
γ	72.747 ± 0.004°
Cell volume	1835.14 ± 0.18 Å³
Cell temperature	298 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 significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.901
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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