Crystallography Open Database

Information card for entry 1574390

Preview

Coordinates	1574390.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[2-{4-bromopyrazol-1-yl}-6-{pyrazol-1-yl}pyridine]iron(II)di(tetrafluoroborate)
Formula	C22 H16 B2 Br2 F8 Fe N10
Calculated formula	C22 H16 B2 Br2 F8 Fe N10
Title of publication	The Impact of Whole-Molecule Disorder on Spin-Crossover in a Family of Isomorphous Molecular Crystals
Authors of publication	Sephton, Holly E.; Watson, Rhiannon L.; Shahid, Namrah; Vasili, Hari Babu; Baker, Daniel; Saha, Dipankar; Berdiell, Izar Capel; Pask, Christopher M.; Cespedes, Oscar; Halcrow, Malcolm
Journal of publication	Chemical Science
Year of publication	2025
a	9.5177 ± 0.0012 Å
b	9.3657 ± 0.0013 Å
c	16.524 ± 0.003 Å
α	90°
β	93.848 ± 0.013°
γ	90°
Cell volume	1469.6 ± 0.4 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	0.765
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299257 (current)	2025-04-11	cif/ Adding structures of 1574389, 1574390, 1574391, 1574392, 1574393 via cif-deposit CGI script.	1574390.cif