Crystallography Open Database

Information card for entry 7134041

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Coordinates	7134041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 I N3 O2
Calculated formula	C14 H10 I N3 O2
Title of publication	N-Heterocycle-coordinated <i>λ</i><sup>5</sup>-iodanes as IBX alternatives for alcohol oxidations.
Authors of publication	Antonkin, Nikita S.; Vlasenko, Yulia A.; Puylaert, Pim; Nachtsheim, Boris J.; Postnikov, Pavel S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	4
Pages of publication	756 - 759
a	26.9537 ± 0.0008 Å
b	26.9537 ± 0.0008 Å
c	9.8807 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	6216.6 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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