Crystallography Open Database

Information card for entry 7134890

Preview

Coordinates	7134890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H61 B4 Fe2 N15 O2
Calculated formula	C58 H61 B4 Fe2 N15 O2
Title of publication	Chirality without compromise: identical spin crossover behavior between the racemate and the enantiopure Fe(II) complexes.
Authors of publication	Becker, Jens-Georg; Sundaresan, Sriram; Carrella, Luca M.; Rentschler, Eva
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	71
Pages of publication	13389 - 13392
a	12.4966 ± 0.0004 Å
b	17.6717 ± 0.0004 Å
c	13.4291 ± 0.0004 Å
α	90°
β	94.771 ± 0.002°
γ	90°
Cell volume	2955.36 ± 0.15 Å³
Cell temperature	220 K
Ambient diffraction temperature	220 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1183
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2394
Weighted residual factors for all reflections included in the refinement	0.2701
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302450 (current)	2025-10-06	cif/ Updating files of 7134889, 7134890, 7134891, 7134892, 7134893, 7134894 Original log message: Adding full bibliography for 7134889--7134894.cif.	7134890.cif
301670	2025-08-07	cif/ Adding structures of 7134889, 7134890, 7134891, 7134892, 7134893, 7134894 via cif-deposit CGI script.	7134890.cif