Crystallography Open Database

Information card for entry 7118117

Preview

Coordinates	7118117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 N2 S2
Calculated formula	C40 H10 N2 S2
SMILES	S1c2cc(ccc2N2c3c(N4c5c(Sc6c4c2cc(c6)C(C)(C)C)cc(cc5)C(C)(C)C)cc(cc13)C(C)(C)C)C(C)(C)C
Title of publication	A double hetero[4]helicene composed of two phenothiazines: synthesis, structural properties, and cationic states
Authors of publication	Daisuke Sakamaki; Daisuke Kumano; Eiji Yashim; Shu Seki
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	17237
a	9.4905 ± 0.0003 Å
b	13.4085 ± 0.0004 Å
c	15.1433 ± 0.0005 Å
α	77.19 ± 0.0017°
β	87.743 ± 0.0019°
γ	74.954 ± 0.0018°
Cell volume	1814.32 ± 0.1 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.3942
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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