Crystallography Open Database

Information card for entry 4026923

Preview

Structure parameters

Formula	C72 H90 N6 O10
Calculated formula	C72 H90 N6 O10
SMILES	O=C1N(N(C)C(C)=C1NC(=O)COc1c2cc(C(C)(C)C)cc1Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)NC3=C(N(N(c4ccccc4)C3=O)C)C)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C2)c1ccccc1.CCO.O
Title of publication	Lower Rim 1,3-Di{4-antipyrine}amide Conjugate of Calix[4]arene: Synthesis, Characterization, and Selective Recognition of Hg2+ and Its Sensitivity toward Pyrimidine Bases
Authors of publication	Jayaraman Dessingou; Khatija Tabbasum; Atanu Mitra; Vijaya Kumar Hinge; Chebrolu P. Rao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1406 - 1413
a	22.4499 ± 0.0007 Å
b	11.9982 ± 0.0003 Å
c	25.5576 ± 0.0008 Å
α	90°
β	107.797 ± 0.004°
γ	90°
Cell volume	6554.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0761
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026923.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026923.cif
80987	2013-04-12	cif/ Adding structures of 4026923 via cif-deposit CGI script.	4026923.cif