Crystallography Open Database

Information card for entry 7243461

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Coordinates	7243461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 Br4 Cl2 S32 Zn
Calculated formula	C46 H36 Br4 Cl2 S32 Zn
Title of publication	Evolution of crystal structure of dual layered molecular conductor (ET)4ZnBr4(C6H4Cl2) with temperature
Authors of publication	Shilov, Gennady V.; Zhilyaeva, Elena I.; Aldoshin, Sergey M.; Flakina, Alexandra M.; Lyubovskii, Rustem B.; Pesotskii, Sergei I.; Lyubovskaya, Rimma N.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	37
Pages of publication	6620 - 6625
a	9.7458 ± 0.0003 Å
b	9.7458 ± 0.0003 Å
c	74.416 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7068.1 ± 0.4 Å³
Cell temperature	340 ± 1 K
Ambient diffraction temperature	340 ± 0.1 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1497
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.1741
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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