Crystallography Open Database

Information card for entry 4110594

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Coordinates	4110594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 Cl4 In N2 S4
Calculated formula	C8 H2.66667 Cl5.33333 In1.33333 N2.66667 S5.33333
Title of publication	A One-Dimensional Coordination Polymer, BBDTA.InCl4: Possible Spin-Peierls Transition with High Critical Temperature of 108 K
Authors of publication	Wataru Fujita; Kunio Awaga; Ryusuke Kondo; Seiichi Kagoshima
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	6016 - 6017
a	9.04 ± 0.0004 Å
b	10.49 ± 0.0005 Å
c	13.924 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1320.41 ± 0.11 Å³
Cell temperature	298 K
Number of distinct elements	6
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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