Crystallography Open Database

Information card for entry 4110880

Preview

Coordinates	4110880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H48 Cl N5
Calculated formula	C32.04 H48.12 Cl N5
Title of publication	Calix[4]pyrrole as a Chloride Anion Receptor: Solvent and Countercation Effects
Authors of publication	Jonathan L. Sessler; Dustin E. Gross; Won-Seob Cho; Vincent M. Lynch; Franz P. Schmidtchen; Gareth W. Bates; Mark E. Light; Philip A. Gale
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12281 - 12288
a	12.2382 ± 0.0017 Å
b	12.2382 ± 0.0017 Å
c	10.0176 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1500.4 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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/4110880.html