Crystallography Open Database

Information card for entry 4113602

Preview

Coordinates	4113602.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	5.918 ± 0.001 Å
b	9.136 ± 0.002 Å
c	16.282 ± 0.003 Å
α	92.07 ± 0.01°
β	96.48 ± 0.01°
γ	105.3 ± 0.01°
Cell volume	841.7 ± 0.3 Å³
Cell temperature	396 ± 2 K
Ambient diffraction temperature	398 ± 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	0.0614
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for all reflections	0.1309
Weighted residual factors for significantly intense reflections	0.1215
Goodness-of-fit parameter for all reflections	1.057
Goodness-of-fit parameter for significantly intense reflections	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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