Crystallography Open Database

Information card for entry 1558118

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Coordinates	1558118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 Fe N4 O6 S6
Calculated formula	C36 H34 Fe N4 O6 S6
Title of publication	Enhanced dielectricity coupled to spin-crossover in a one-dimensional polymer iron(ii) incorporating tetrathiafulvalene.
Authors of publication	Qiu, Ya-Ru; Cui, Long; Cai, Pei-Yu; Yu, Fei; Kurmoo, Mohamedally; Leong, Chanel F.; D'Alessandro, Deanna M; Zuo, Jing-Lin
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	24
Pages of publication	6229 - 6235
a	11.36 ± 0.011 Å
b	12.085 ± 0.01 Å
c	16.842 ± 0.014 Å
α	91.22 ± 0.02°
β	109.72 ± 0.02°
γ	111.47 ± 0.02°
Cell volume	1998 ± 3 Å³
Cell temperature	350 ± 2 K
Ambient diffraction temperature	350 ± 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	0.2822
Residual factor for significantly intense reflections	0.129
Weighted residual factors for significantly intense reflections	0.2426
Weighted residual factors for all reflections included in the refinement	0.3013
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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