Crystallography Open Database

Information card for entry 7134894

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Coordinates	7134894.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	12.5324 ± 0.0002 Å
b	17.6041 ± 0.0003 Å
c	13.3803 ± 0.0003 Å
α	90°
β	94.564 ± 0.002°
γ	90°
Cell volume	2942.62 ± 0.1 Å³
Cell temperature	220 K
Ambient diffraction temperature	223 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	0.0631
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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