Crystallography Open Database

Information card for entry 7114165

Preview

Coordinates	7114165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 N4 S4
Calculated formula	C20 H12 N4 S4
SMILES	S1c2nc(Sc3nc(Sc4nc(Sc5nc1ccc5)ccc4)ccc3)ccc2
Title of publication	Thia-calix[n]pyridines, synthesis and coordination to Cu(i,ii) ions with both N and S donor atomsElectronic supplementary information (ESI) available: emission spectra of compound 1. See http://www.rsc.org/suppdata/cc/b2/b203540e/
Authors of publication	Tanaka, Rika; Yano, Toshihiro; Nishioka, Takanori; Nakajo, Kunio; Breedlove, Brian K.; Kimura, Kentaro; Kinoshita, Isamu; Isobe, Kiyoshi
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	16
Pages of publication	1686
a	8.68 ± 0.002 Å
b	9.7776 ± 0.0005 Å
c	11.5637 ± 0.0007 Å
α	97.695 ± 0.004°
β	97.17 ± 0.01°
γ	90.681 ± 0.009°
Cell volume	964.6 ± 0.2 Å³
Cell temperature	296.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.572
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7114165.cif
116593	2014-06-13	cif/ Adding structures of 7114162, 7114163, 7114164, 7114165 via cif-deposit CGI script.	7114165.cif