Crystallography Open Database

Information card for entry 7714333

Preview

Coordinates	7714333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.6 H29.4 Fe I N5 O7.6
Calculated formula	C34.6 H29.4 Fe I N5 O7.6
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	11.9974 ± 0.0007 Å
b	12.4166 ± 0.0006 Å
c	12.9275 ± 0.0005 Å
α	79.464 ± 0.004°
β	69.435 ± 0.005°
γ	69.693 ± 0.005°
Cell volume	1686.91 ± 0.16 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1282
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2582
Weighted residual factors for all reflections included in the refinement	0.2999
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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