Crystallography Open Database

Information card for entry 1553639

Preview

Coordinates	1553639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 N2 O2 S3
Calculated formula	C32.4 H37.76 N2 O2 S2.908
SMILES	c12C(=S)N(C(=O)c3c1c1c(c4ccsc34)C(=O)N(CCCCCCCC)C(=S)c1cc2)CCCCCCCC
Title of publication	Selective thionation of naphtho[2,3-b]thiophene diimide: tuning of the optoelectronic properties and packing structure
Authors of publication	Chen, Wangqiao; Nakano, Masahiro; Takimiya, Kazuo; Zhang, Qichun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	5
Pages of publication	704
a	20.477 ± 0.0009 Å
b	5.2589 ± 0.0002 Å
c	28.0402 ± 0.0012 Å
α	90°
β	101.007 ± 0.0019°
γ	90°
Cell volume	2964 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1155
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.2224
Weighted residual factors for all reflections included in the refinement	0.2399
Goodness-of-fit parameter for all reflections included in the refinement	1.277
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235238 (current)	2019-11-23	cif/ Adding structures of 1553639 via cif-deposit CGI script.	1553639.cif