Crystallography Open Database

Information card for entry 4507122

Preview

Coordinates	4507122.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DTPY-buU_CH2Cl2
Formula	C23 H20 Cl2 N2 O2 S2
Calculated formula	C23 H20 Cl2 N2 O2 S2
SMILES	ClCCl.S1C(=Cc2c3c1ccc1c3c(SC=C1)cc2)C1C(=O)NC(=O)N(C=1)CCCC
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	11.105 ± 0.016 Å
b	8.731 ± 0.007 Å
c	23.51 ± 0.02 Å
α	90°
β	98.59 ± 0.05°
γ	90°
Cell volume	2254 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.2333
Residual factor for significantly intense reflections	0.1262
Weighted residual factors for significantly intense reflections	0.3219
Weighted residual factors for all reflections included in the refinement	0.3777
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	4507122.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507122.cif
71968	2013-01-21	cif/ Adding structures of 4507122 via cif-deposit CGI script.	4507122.cif