Crystallography Open Database

Information card for entry 4507123

Preview

Coordinates	4507123.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DTPY-C
Formula	C22 H19 N3 O S2
Calculated formula	C22.66 H19.66 N3 O S1.76
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	12.5214 ± 0.0009 Å
b	9.925 ± 0.0003 Å
c	16.9895 ± 0.0012 Å
α	90°
β	111.766 ± 0.008°
γ	90°
Cell volume	1960.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	4507123.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507123.cif
71969	2013-01-21	cif/ Adding structures of 4507123 via cif-deposit CGI script.	4507123.cif