Crystallography Open Database

Information card for entry 4078229

Preview

Coordinates	4078229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 B N5 O4 S2
Calculated formula	C16 H18 B N5 O4 S2
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	20.875 ± 0.005 Å
b	8.8602 ± 0.0017 Å
c	5.2408 ± 0.0011 Å
α	90°
β	102.626 ± 0.018°
γ	90°
Cell volume	945.9 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178671 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/82.	4078229.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078229.cif
59860	2012-06-14	cif/ Adding structures of 4078229, 4078230, 4078231 via cif-deposit CGI script.	4078229.cif