Crystallography Open Database

Information card for entry 7133846

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Coordinates	7133846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H89 Fe K2 N5 O12
Calculated formula	C53 H89 Fe K2 N5 O12
Title of publication	Csp2–H/F bond activation and borylation with low valent iron
Authors of publication	Zars, Ethan; Pick, Lisa; Kankanamge, Achala; Gau, Michael; Meyer, Karsten; Mindiola, Daniel J.
Journal of publication	Chemical Communications
Year of publication	2024
a	21.8155 ± 0.0004 Å
b	9.8873 ± 0.0002 Å
c	27.5274 ± 0.0005 Å
α	90°
β	90.332 ± 0.002°
γ	90°
Cell volume	5937.46 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0958
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.1956
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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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