Crystallography Open Database

Information card for entry 7720860

7720859 << 7720860 >> 7720861

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Coordinates	7720860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 Cl Cr Fe2 N20 O21
Calculated formula	C50 H46 Cl Cr Fe2 N20 O21
Title of publication	Hydration-driven Structural Reorganization and Switchable Thermal-Photoinduced Spin-State Dynamics in Iron(II) Spin-crossover Crystalline Solids
Authors of publication	Dutta, Mousumi; Dutta, Ajana; Chakraborty, Pradip
Journal of publication	Dalton Transactions
Year of publication	2026
a	22.526 ± 0.003 Å
b	16.3717 ± 0.0018 Å
c	16.557 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	6106 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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