Crystallography Open Database

Information card for entry 7242124

Preview

Coordinates	7242124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 O8
Calculated formula	C56 H80 O8
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	13.0566 ± 0.0003 Å
b	13.1211 ± 0.0003 Å
c	15.1852 ± 0.0003 Å
α	92.7541 ± 0.0018°
β	96.9186 ± 0.0018°
γ	94.0236 ± 0.0018°
Cell volume	2571.98 ± 0.1 Å³
Cell temperature	210.05 ± 0.1 K
Ambient diffraction temperature	210.05 ± 0.1 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	0.0666
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7242124.cif
261064	2021-01-20	cif/ Adding structures of 7242124, 7242125, 7242126, 7242127 via cif-deposit CGI script.	7242124.cif