Crystallography Open Database

Information card for entry 7715811

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Coordinates	7715811.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	7.4622 ± 0.0003 Å
b	13.4258 ± 0.0006 Å
c	14.0208 ± 0.0005 Å
α	95.0903 ± 0.0012°
β	92.7699 ± 0.0012°
γ	93.8097 ± 0.0012°
Cell volume	1393.98 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0634
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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