Crystallography Open Database

Information card for entry 7719808

7719807 << 7719808 >> 7719809

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Coordinates	7719808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H27 Fe N21 S3
Calculated formula	C54 H27 Fe N21 S3
Title of publication	Spin-Crossover Semiconductors Based on Homoleptic Tris-Diimine Fe(II) Complexes with Fractionally Charged TCNQ•δ- Anions
Authors of publication	Amanyazova, Botagoz; Shatruk, Michael; Yergeshbayeva, Sandugash; Choi, Eun Sang; Erkasov, Rakhmetulla
Journal of publication	Dalton Transactions
Year of publication	2025
a	33.6774 ± 0.0011 Å
b	9.8498 ± 0.0003 Å
c	15.4982 ± 0.0005 Å
α	90°
β	98.304 ± 0.003°
γ	90°
Cell volume	5087.1 ± 0.3 Å³
Cell temperature	229.99 ± 0.13 K
Ambient diffraction temperature	229.99 ± 0.13 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1047
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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