Crystallography Open Database

Information card for entry 7242126

Preview

Coordinates	7242126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 O8
Calculated formula	C56 H80 O8
SMILES	O(c1c2cc(c(OCCC)c1C)Cc1cc(c(OCCC)c(c1OCCC)C)Cc1cc(c(OCCC)c(c1OCCC)C)Cc1cc(c(OCCC)c(c1OCCC)C)C2)CCC
Title of publication	Conformational switch in the crystal states of a calix[4]arene
Authors of publication	Mirzaei, Saber; Lindeman, Sergey V.; Wang, Denan; Mirzaei, M. Saeed; Timerghazin, Qadir K.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	9
Pages of publication	1906 - 1911
a	12.9716 ± 0.0003 Å
b	13.0379 ± 0.0003 Å
c	14.9706 ± 0.0003 Å
α	95.6026 ± 0.0016°
β	92.8626 ± 0.0016°
γ	94.0129 ± 0.0016°
Cell volume	2509.48 ± 0.1 Å³
Cell temperature	99.8 ± 0.4 K
Ambient diffraction temperature	99.8 ± 0.4 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263728 (current)	2021-04-05	cif/ Updating files of 7242124, 7242125, 7242126, 7242127 Original log message: Adding full bibliography for 7242124--7242127.cif.	7242126.cif
261064	2021-01-20	cif/ Adding structures of 7242124, 7242125, 7242126, 7242127 via cif-deposit CGI script.	7242126.cif