Crystallography Open Database

Information card for entry 7704061

Preview

Coordinates	7704061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H45 I N3 O4.5
Calculated formula	C24 H45 I N3 O4.5
Title of publication	Identification of key functionalization species in the Cp*Ir(III)-catalyzed-<i>ortho</i> halogenation of benzamides.
Authors of publication	Guzmán Santiago, Alexis J; Brown, Caleb A.; Sommer, Roger D.; Ison, Elon A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	45
Pages of publication	16166 - 16174
a	20.5298 ± 0.0008 Å
b	15.796 ± 0.0006 Å
c	16.5926 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5380.8 ± 0.4 Å³
Cell temperature	100.04 K
Ambient diffraction temperature	100.04 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
260783 (current)	2021-01-07	cif/ Updating files of 7704061, 7704062, 7704063 Original log message: Adding full bibliography for 7704061--7704063.cif.	7704061.cif
250748	2020-04-14	cif/ Adding structures of 7704061, 7704062, 7704063 via cif-deposit CGI script.	7704061.cif