Crystallography Open Database

Information card for entry 1506559

Preview

Coordinates	1506559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H72 N4 O4
Calculated formula	C52 H72 N4 O4
SMILES	c1(c2cc(cc1Cc1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2N(C)C)O)O)[NH+](C)C)O)C(C)(C)C)[O-].C(#N)C.C(#N)C
Title of publication	Preferential axial protonation in a zwitterionic calix[4]arene.
Authors of publication	Simaan, Samah; Biali, Silvio E.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	9
Pages of publication	1817 - 1820
a	18.578 ± 0.003 Å
b	13.143 ± 0.002 Å
c	21.494 ± 0.003 Å
α	90°
β	111.874 ± 0.003°
γ	90°
Cell volume	4870.4 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506559.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506559.cif
50402	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506559 via cif-deposit CGI script.	1506559.cif