Crystallography Open Database

Information card for entry 7716763

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Coordinates	7716763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H38 Br2 Fe N6 O4
Calculated formula	C52 H38 Br2 Fe N6 O4
Title of publication	Substituent effects on spin-crossover Fe(II)N4O2 pyrenyl hydrazone complexes
Authors of publication	Wang, Xuan; Zhang, Nan; Kou, Hui-Zhong
Journal of publication	Dalton Transactions
Year of publication	2024
a	17.1295 ± 0.0003 Å
b	8.9127 ± 0.0002 Å
c	29.632 ± 0.0005 Å
α	90°
β	94.632 ± 0.002°
γ	90°
Cell volume	4509.14 ± 0.15 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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