Crystallography Open Database

Information card for entry 4504443

Preview

Coordinates	4504443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H49 N2.5 O26.25 S8
Calculated formula	C46.5 H32 N2.5 O26.25 S8
Title of publication	Comparable Inclusion and Aggregation Structures ofp-Sulfonatothiacalix[4]arene andp-Sulfonatocalix[4]arene upon Complexation with Quinoline Guests
Authors of publication	Liu, Yu; Chen, Kun; Guo, Dong-Sheng; Li, Qiang; Song, Hai-Bin
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	12
Pages of publication	2601
a	13.946 ± 0.002 Å
b	14.5569 ± 0.0018 Å
c	16.7522 ± 0.0013 Å
α	61.272 ± 0.008°
β	72.327 ± 0.011°
γ	83.847 ± 0.012°
Cell volume	2838.5 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.079
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.2044
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4504443.html