Crystallography Open Database

Information card for entry 4113600

Preview

Coordinates	4113600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br1.3 Cl0.6 I1.1 S16
Calculated formula	C20 H16 Br1.3 Cl0.6 I1.1 S16
Title of publication	Multistability in a BEDT-TTF Based Molecular Conductor
Authors of publication	Elena Laukhina; José Vidal-Gancedo; Vladimir Laukhin; Jaume Veciana; Igor Chuev; Vladislava Tkacheva; Klaus Wurst; Concepció Rovira
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	3948 - 3953
a	12.027 ± 0.001 Å
b	8.872 ± 0.001 Å
c	16.347 ± 0.002 Å
α	88.582 ± 0.006°
β	85.189 ± 0.008°
γ	70.862 ± 0.007°
Cell volume	1642.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for all reflections	0.156
Weighted residual factors for significantly intense reflections	0.128
Goodness-of-fit parameter for all reflections	1.118
Goodness-of-fit parameter for significantly intense reflections	1.219
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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