Crystallography Open Database

Information card for entry 1552831

Preview

Coordinates	1552831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H140.42 N11 O20
Calculated formula	C97.002 H140.424 N11 O20
SMILES	c1c2Cc3cc(OCCN4CCOCC4)c(Cc4c(OCCN5CCOCC5)cc(Cc5c(OCCN6CCOCC6)cc(Cc6cc(OCCN7CCOCC7)c(Cc(cc2OCCN2CCOCC2)c1OCCN1CCOCC1)cc6OCCN1CCOCC1)c(OCCN1CCOCC1)c5)c(OCCN1CCOCC1)c4)cc3OCCN1CCOCC1.C(#N)C
Title of publication	Dual-Responsive [2]Pseudorotaxane On the basis of a pH-Sensitive Pillar[5]arene and Its Application in the Fabrication of Metallosupramolecular Polypseudorotaxane
Authors of publication	Xia, Danyu; Wang, Liyun; Lv, Xiaoqing; Chao, Jianbin; Wei, Xuehong; Wang, Pi
Journal of publication	Macromolecules
Year of publication	2018
Journal volume	51
Journal issue	7
Pages of publication	2716
a	14.961 ± 0.003 Å
b	16.55 ± 0.003 Å
c	21.063 ± 0.004 Å
α	101.77 ± 0.03°
β	92.13 ± 0.03°
γ	103.45 ± 0.03°
Cell volume	4946 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.2069
Weighted residual factors for all reflections included in the refinement	0.2437
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227465 (current)	2019-11-12	cif/ Adding structures of 1552831 via cif-deposit CGI script.	1552831.cif