Crystallography Open Database

Information card for entry 7718289

Preview

Coordinates	7718289.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ec103-b1-110k
Formula	C28 H30 Fe N12 O6 S2
Calculated formula	C28 H30 Fe N12 O6 S2
Title of publication	Angle-dependent spin crossover properties in polymorphic iron(II) complexes based on pyridine-triazole derivatives.
Authors of publication	Cuza, Emmelyne; Delsuc, Nicolas; Marrot, Jerôme; Shepard, William; Policar, Clotilde; Serre, Christian; Tissot, Antoine
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	15
Pages of publication	6274 - 6280
a	13.499 ± 0.0004 Å
b	14.2794 ± 0.0006 Å
c	9.1679 ± 0.0003 Å
α	90°
β	103.635 ± 0.003°
γ	90°
Cell volume	1717.38 ± 0.11 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.2143
Weighted residual factors for all reflections included in the refinement	0.2356
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.72932 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300920 (current)	2025-07-06	cif/ Updating files of 7718287, 7718288, 7718289 Original log message: Adding full bibliography for 7718287--7718289.cif.	7718289.cif
298388	2025-03-12	cif/ Adding structures of 7718287, 7718288, 7718289 via cif-deposit CGI script.	7718289.cif