Crystallography Open Database

Information card for entry 4507121

Preview

Coordinates	4507121.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DTPY-buU
Formula	C22 H18 N2 O2 S2
Calculated formula	C22 H13.5 N2 O2 S2
Title of publication	Nucleobase-Functionalized 1,6-Dithiapyrene-Type Electron-Donors: Supramolecular Assemblies by Complementary Hydrogen-Bonds and π-Stacks
Authors of publication	Murata, Tsuyoshi; Miyazaki, Eigo; Nakasuji, Kazuhiro; Morita, Yasushi
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	11
Pages of publication	5815
a	12.2288 ± 0.0002 Å
b	12.4347 ± 0.0003 Å
c	13.5116 ± 0.001 Å
α	92.751 ± 0.006°
β	109.419 ± 0.008°
γ	106.704 ± 0.007°
Cell volume	1832.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.2838
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.2358
Weighted residual factors for all reflections included in the refinement	0.2648
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179607 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507121.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507121.cif
71967	2013-01-21	cif/ Adding structures of 4507121 via cif-deposit CGI script.	4507121.cif