Crystallography Open Database

Information card for entry 7242369

Preview

Coordinates	7242369.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PAC24.5
Formula	C62 H72 S3
Calculated formula	C62 H72 S3
SMILES	s1ccc2C(c3ccc(cc3)CCCCCC)(C(=C\c3c4cc(ccc4c(c4c3scc4)c3ccc(cc3)CCCCCC)CCCCCC)\C(=S)c12)c1ccc(cc1)CCCCCC
Title of publication	An attempt to synthesize a terthienyl-based analog of indacenedithiophene (IDT): unexpected synthesis of a naphtho[2,3-b]thiophene derivative
Authors of publication	Anghel, Cătălin C.; Stroia, Ioan; Pop, Alexandra; Bende, Atilla; Grosu, Ion; Hădade, Niculina D.; Roncali, Jean
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	17
Pages of publication	9894 - 9900
a	10.5801 ± 0.0019 Å
b	16.028 ± 0.004 Å
c	17.16 ± 0.004 Å
α	71.903 ± 0.007°
β	72.493 ± 0.006°
γ	77.17 ± 0.008°
Cell volume	2611.2 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0825
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262907 (current)	2021-03-09	cif/ Adding structures of 7242369 via cif-deposit CGI script.	7242369.cif