Crystallography Open Database

Information card for entry 4028138

Preview

Coordinates	4028138.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CALIXARENE
Formula	C82 H84 Cl6 N6 O4
Calculated formula	C82 H84 Cl6 N6 O4
SMILES	Oc1c2cc(cc1Cc1c(OCc3nnn(c3)Cc3c4ccccc4cc4ccccc34)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCc3nnn(c3)Cc3c4ccccc4cc4ccccc34)c(cc(c1)C(C)(C)C)C2)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Triazole-Linked Anthracenyl-Appended Calix[4]arene Conjugate As Receptor for Co(II): Synthesis, Spectroscopy, Microscopy, and Computational Studies
Authors of publication	V. V. Sreenivasu Mummidivarapu; Vijaya Kumar Hinge; Khatija Tabbasum; Rajesh G. Gonnade; Chebrolu P. Rao
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3570 - 3576
a	12.8268 ± 0.0014 Å
b	16.8384 ± 0.0018 Å
c	19.527 ± 0.002 Å
α	70.017 ± 0.006°
β	73.553 ± 0.006°
γ	74.051 ± 0.006°
Cell volume	3726.5 ± 0.7 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.148
Residual factor for significantly intense reflections	0.1034
Weighted residual factors for significantly intense reflections	0.2169
Weighted residual factors for all reflections included in the refinement	0.2368
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
178460 (current)	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 4/02/81.	4028138.cif
94193	2014-01-22	cif/ Adding structures of 4028138 via cif-deposit CGI script.	4028138.cif