Crystallography Open Database

Information card for entry 4028975

Preview

Coordinates	4028975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H81 N O8.5
Calculated formula	C80 H81 N O8.5
Title of publication	Calixradialenes: calixarene derivatives with exocyclic double bonds.
Authors of publication	Poms, David; Itzhak, Norbert; Kuno, Lev; Biali, Silvio E.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	2
Pages of publication	538 - 545
a	15.927 ± 0.001 Å
b	19.085 ± 0.001 Å
c	24.566 ± 0.002 Å
α	90°
β	95.843 ± 0.001°
γ	90°
Cell volume	7428.5 ± 0.9 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0978
Weighted residual factors for significantly intense reflections	0.2436
Weighted residual factors for all reflections included in the refinement	0.256
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028975.cif
104256	2014-03-10	cif/ Adding structures of 4028975 via cif-deposit CGI script.	4028975.cif