Crystallography Open Database

Information card for entry 1550659

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Coordinates	1550659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C137 H128 Cl3 N9 O2 Zn
Calculated formula	C137 H128 Cl3 N9 O2 Zn
SMILES	[Zn]123n4c5=C6c7[n]2c(=Cc2n1c(C(=c1[n]3c(C=c4cc5)cc1)c1c(c3ccc(cc3)c3nc4c(ccc5ccc(nc45)c4ccc(c5c6cccc5)cc4)cc3)cccc1)cc2)cc7.ClC(Cl)Cl.O(c1ccc(C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(cc2)C(C)(C)C)cc1)Cc1nnn(c1)CCCOc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
Title of publication	Light Triggers Molecular Shuttling in Rotaxanes: Control over Proximity and Charge Recombination
Authors of publication	Wolf, Maximilian; Ogawa, Ayumu; Bechtold, Mareike; Vonesch, Maxime; Wytko, Jennifer; Oohora, Koji; Campidelli, Stephane; Hayashi, Takashi; Guldi, Dirk M.; Weiss, Jean
Journal of publication	Chemical Science
Year of publication	2019
a	16.2073 ± 0.0006 Å
b	16.4367 ± 0.0005 Å
c	24.593 ± 0.0008 Å
α	87.881 ± 0.002°
β	87.409 ± 0.002°
γ	77.762 ± 0.002°
Cell volume	6393.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1155
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.2184
Weighted residual factors for all reflections included in the refinement	0.2561
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213887 (current)	2019-02-28	cif/ Adding structures of 1550659 via cif-deposit CGI script.	1550659.cif