Crystallography Open Database

Information card for entry 7237507

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Coordinates	7237507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H29 N3 S2
Calculated formula	C45 H29 N3 S2
Title of publication	Structure‒property relationship in multi-stimuli responsive D‒A‒A′ benzothiazole functionalized isomers
Authors of publication	Ekbote, Anupama; Mobin, Shaikh M.; Misra, Rajneesh
Journal of publication	Journal of Materials Chemistry C
Year of publication	2018
Journal volume	6
Journal issue	40
Pages of publication	10888
a	7.644 ± 0.0008 Å
b	9.8294 ± 0.0008 Å
c	22.3403 ± 0.0019 Å
α	87.824 ± 0.007°
β	83.835 ± 0.008°
γ	83.258 ± 0.007°
Cell volume	1656.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.2544
Residual factor for significantly intense reflections	0.0985
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.3545
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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