Crystallography Open Database

Information card for entry 4022739

Preview

Coordinates	4022739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 Cl3 N4 O8 S2
Calculated formula	C52.5 H52.5 Cl1.5 N4 O8 S2
Title of publication	Synthesis of Upper-Rim Allyl- and p-Methoxyphenylazocalix[4]arenes and Their Efficiencies in Chromogenic Sensing of Hg^2+^ Ion
Authors of publication	I-Ting Ho; Gene-Hsiang Lee; Wen-Sheng Chung
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2434 - 2442
a	12.709 ± 0.0005 Å
b	13.4048 ± 0.0005 Å
c	16.4736 ± 0.0006 Å
α	67.77 ± 0.001°
β	70.213 ± 0.001°
γ	74.126 ± 0.001°
Cell volume	2410.16 ± 0.16 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.0865
Weighted residual factors for significantly intense reflections	0.1933
Weighted residual factors for all reflections included in the refinement	0.2048
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4022739.html