Crystallography Open Database

Information card for entry 1547746

Preview

Coordinates	1547746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H54 F6 Fe N O8 P
Calculated formula	C43 H54 F6 Fe N O8 P
SMILES	[Fe]12345678([c]9(C[NH2+]Cc%10ccc(cc%10)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.O1c2ccccc2OCCOCCOCCOc2c(OCCOCCOCC1)cccc2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Rapid and reversible photoinduced switching of a rotaxane crystal
Authors of publication	Kai-Jen Chen; Ya-Ching Tsai; Yuji Suzaki; Kohtaro Osakada; Atsushi Miura; Masaki Horie
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	13321
a	10.343 ± 0.0006 Å
b	11.1816 ± 0.0008 Å
c	19.4313 ± 0.0013 Å
α	87.281 ± 0.002°
β	79.707 ± 0.002°
γ	88.818 ± 0.002°
Cell volume	2208.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1274
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202175 (current)	2017-10-20	cif/ Adding structures of 1547746 via cif-deposit CGI script.	1547746.cif