Crystallography Open Database

Information card for entry 7715327

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Coordinates	7715327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H66 B Fe N8 O2
Calculated formula	C64 H66 B Fe N8 O2
Title of publication	Impact of flexible hexyl chain ordering in a mononuclear spin crossover iron(III) complex.
Authors of publication	Hagiwara, Hiroaki; Sonoda, Kento
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	13
Pages of publication	5851 - 5860
a	14.9243 ± 0.0007 Å
b	24.8378 ± 0.001 Å
c	16.4756 ± 0.0005 Å
α	90°
β	106.339 ± 0.004°
γ	90°
Cell volume	5860.6 ± 0.4 Å³
Cell temperature	340 ± 2 K
Ambient diffraction temperature	340 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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