Crystallography Open Database

Information card for entry 4507124

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Structure parameters

Common name	DTPY-A
Formula	C23 H23 N5 O2 S2
Calculated formula	C23 H23 N5 O2 S2
SMILES	S1C(=Cc2c3c1ccc1c3c(SC=C1)cc2)c1n(c2ncnc(N)c2n1)CCCC.O.O
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	20.0919 ± 0.0007 Å
b	4.82854 ± 0.00014 Å
c	22.4026 ± 0.0016 Å
α	90°
β	101.226 ± 0.007°
γ	90°
Cell volume	2131.79 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.1275
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
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.	4507124.cif
179607	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.	4507124.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507124.cif
71970	2013-01-21	cif/ Adding structures of 4507124 via cif-deposit CGI script.	4507124.cif