Crystallography Open Database

Information card for entry 4078231

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Structure parameters

Formula	C6 H8 Cl4 O5
Calculated formula	C6 H8 Cl4 O5
SMILES	Clc1c(Cl)c(Cl)c(Cl)c(O)c1O.O.O.O
Title of publication	C‒H Bond Amination by Photochemically Generated Transient Borylnitrenes at Room Temperature: A Combined Experimental and Theoretical Investigation of the Insertion Mechanism and Influence of Substituents
Authors of publication	Filthaus, Matthias; Schwertmann, Larissa; Neuhaus, Patrik; Seidel, Rüdiger W.; Oppel, Iris M.; Bettinger, Holger F.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	10
Pages of publication	3894
a	6.6762 ± 0.0011 Å
b	9.5002 ± 0.0015 Å
c	9.5558 ± 0.0017 Å
α	108.021 ± 0.015°
β	110.272 ± 0.016°
γ	91.24 ± 0.013°
Cell volume	534.98 ± 0.18 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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