Crystallography Open Database

Information card for entry 7712946

Preview

Coordinates	7712946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 B2 F8 Fe N10
Calculated formula	C24 H22 B2 F8 Fe N10
SMILES	[Fe]1234([n]5n(ccc5)c5[n]1c(n1[n]2ccc1)cc(c5)C)[n]1n(ccc1)c1[n]3c(n2[n]4ccc2)cc(c1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Proficient multivariate approach for iron(II) spin crossover behaviour modelling in the solid state
Authors of publication	Marchi, Lorenzo; Fantuzzi, Simone; Cingolani, Andrea; Messori, Alessandro; Mazzoni, Rita; Zacchini, Stefano; Cocchi, Marina; Rigamonti, Luca
Journal of publication	Dalton Transactions
Year of publication	2023
a	8.5193 ± 0.0009 Å
b	8.6032 ± 0.0009 Å
c	39.031 ± 0.004 Å
α	90°
β	91.125 ± 0.004°
γ	90°
Cell volume	2860.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1933
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283002 (current)	2023-05-05	cif/ Adding structures of 7712945, 7712946 via cif-deposit CGI script.	7712946.cif