Crystallography Open Database

Information card for entry 4518159

Preview

Coordinates	4518159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H106 F12 Fe N6 O18 P2
Calculated formula	C88 H106 F12 Fe N6 O18 P2
SMILES	[cH]12[cH]3[cH]4[cH]5[c]1(C[NH2+]Cc1ccc(cc1)/N=N/c1ccc(cc1)OC)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C[NH2+]Cc1ccc(cc1)/N=N/c1ccc(cc1)OC.C1COCCOCCOc2ccccc2OCCOCCOCCOc2ccccc2O1.[P](F)(F)(F)(F)(F)[F-].C1COCCOCCOc2ccccc2OCCOCCOCCOc2ccccc2O1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Photoinduced Mechanical Motions of Pseudorotaxane Crystals Composed of Azobenzene and Ferrocenyl Groups on an Axle and a Crown Ether Ring
Authors of publication	Cheng, Shao-Chi; Wang, Chi-Hsien; Lin, Yi-Chia; Tsuchido, Yoshitaka; Suzaki, Yuji; Sei, Yoshihisa; Kuo, Ting-Shen; Horie, Masaki
Journal of publication	ACS Applied Materials & Interfaces
Year of publication	2020
a	10.3843 ± 0.0007 Å
b	11.6552 ± 0.0008 Å
c	20.2841 ± 0.0014 Å
α	98.403 ± 0.002°
β	103.009 ± 0.002°
γ	93.923 ± 0.002°
Cell volume	2353.2 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	199.99 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	0.1555
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1575
Weighted residual factors for all reflections included in the refinement	0.2009
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
258546 (current)	2020-10-23	cif/ Adding structures of 4518159 via cif-deposit CGI script.	4518159.cif