Crystallography Open Database

Information card for entry 7714336

Preview

Coordinates	7714336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 Cl2 F3 Fe N4 O7 S
Calculated formula	C36 H28 Cl2 F3 Fe N4 O7 S
Title of publication	Improving Spin Crossover Characteristics in Heteroleptic [FeIII(qsal-5-I)(qsal-5-OMe)]A Complexes
Authors of publication	Díaz-Torres, Raúl; Gómez-Coca, Silvia; Ruiz, Eliseo; Harding, Phimphaka; Harding, David J.
Journal of publication	Dalton Transactions
Year of publication	2023
a	12.3329 ± 0.0003 Å
b	12.3551 ± 0.0002 Å
c	12.8195 ± 0.0003 Å
α	79.96 ± 0.002°
β	74.257 ± 0.002°
γ	63.718 ± 0.002°
Cell volume	1682.41 ± 0.07 Å³
Cell temperature	151 ± 3 K
Ambient diffraction temperature	151 ± 3 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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