Crystallography Open Database

Information card for entry 4029559

Preview

Coordinates	4029559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H91 N O8
Calculated formula	C62 H88 N O8
SMILES	c1(c2cc(cc1C(OC(C)C)c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C2OC(C)C)OC)OC(C)C)OC)OC(C)C)OC)C(C)(C)C)OC.N#CC
Title of publication	Calix[4]arene derivatives monosubstituted at all four methylene bridges.
Authors of publication	Columbus, Ishay; Biali, Silvio E.
Journal of publication	The Journal of organic chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2598 - 2606
a	16.951 ± 0.003 Å
b	16.951 ± 0.003 Å
c	20.365 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5852 ± 2 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2087
Goodness-of-fit parameter for all reflections included in the refinement	1.277
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4029559.cif
115477	2014-06-03	cif/ Adding structures of 4029559 via cif-deposit CGI script.	4029559.cif