Crystallography Open Database

Information card for entry 7715814

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Coordinates	7715814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Fe N6 Se2
Calculated formula	C28 H26 Fe N6 Se2
Title of publication	Design and Characterization of Fe(II) Complexes with Tetradentate Ligands Exhibiting Spin-Crossover Near Room Temperature
Authors of publication	Dou, Diyu; Qi, Dafan; Zhao, Tianyuan; Zheng, Peng Xuan; Bao, Xin
Journal of publication	Dalton Transactions
Year of publication	2024
a	7.2699 ± 0.0004 Å
b	13.4476 ± 0.0007 Å
c	13.6246 ± 0.0007 Å
α	94.7632 ± 0.0015°
β	93.6896 ± 0.0015°
γ	93.9047 ± 0.0016°
Cell volume	1321.01 ± 0.12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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