Crystallography Open Database

Information card for entry 1551827

Preview

Coordinates	1551827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.5 H49.5 F6 N6 O6
Calculated formula	C55.5 H49.5 F6 N6 O6
SMILES	c12cc(cc(COCc3ccc(cc3)COCCOCCOCc3ccc(cc3)COC2)n1)c1ccc(nc1)c1ncc(cc1)c1ccc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1.CC#N.c1ccccc1
Title of publication	Mechanically interlocked daisy-chain-like structures as multidimensional molecular muscles
Authors of publication	Jia-Cheng Chang; Shin-Han Tseng; Chien-Chen Lai; Yi-Hung Liu; Shie-Ming Peng; Sheng-Hsien Chiu
Journal of publication	Nature Chemistry
Year of publication	2017
Journal volume	9
Pages of publication	128 - 134
a	19.6706 ± 0.0005 Å
b	22.8014 ± 0.0005 Å
c	25.4507 ± 0.0005 Å
α	99.269 ± 0.002°
β	107.063 ± 0.002°
γ	106.023 ± 0.002°
Cell volume	10118.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1903
Residual factor for significantly intense reflections	0.1124
Weighted residual factors for significantly intense reflections	0.2724
Weighted residual factors for all reflections included in the refinement	0.332
Goodness-of-fit parameter for all reflections included in the refinement	1.236
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
279817 (current)	2022-12-09	cif/1 Fixing some Z values and formulae	1551827.cif
216448	2019-06-21	cif/ Adding structures of 1551827 via cif-deposit CGI script.	1551827.cif