Crystallography Open Database

Information card for entry 1554754

Preview

Coordinates	1554754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H150 F12 N2 O18 P2
Calculated formula	C108 H150 F12 N2 O18 P2
SMILES	c1(ccc2c3c(ccc2c1COCc1c2ccc(OCCCC)c(c2ccc1OCCCC)COCc1c2ccc(OCCCC)c(c2ccc1OCCCC)COCc1c2ccc(c(c2ccc1OCCCC)COC3)OCCCC)OCCCC)OCCCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CCOc1cc(OCC)cc(C[N+]23CC[N+](Cc4cc(cc(c4)OCC)OCC)(CC2)CC3)c1.O.O
Title of publication	Temperature-induced large amplitude conformational change in the complex of oxatub[4]arene revealed via rotaxane synthesis
Authors of publication	Li, Dong-Hao; Yang, Liu-Pan; Chai, Hongxin; Jia, Fei; Ke, Hua; Jiang, Wei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	7
Pages of publication	1027
a	17.6358 ± 0.0009 Å
b	25.0174 ± 0.0012 Å
c	26.064 ± 0.0013 Å
α	90°
β	109.616 ± 0.002°
γ	90°
Cell volume	10832.1 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
238102 (current)	2019-11-24	cif/ Adding structures of 1554754 via cif-deposit CGI script.	1554754.cif