Crystallography Open Database

Information card for entry 7112899

Preview

Coordinates	7112899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H100 B3 Ir O6 P2
Calculated formula	C60 H100 B3 Ir O6 P2
Title of publication	Electronic effects in iridium C-H borylations: insights from unencumbered substrates and variation of boryl ligand substituents.
Authors of publication	Vanchura, 2nd, Britt A; Preshlock, Sean M.; Roosen, Philipp C.; Kallepalli, Venkata A.; Staples, Richard J.; Maleczka, Jr, Robert E; Singleton, Daniel A.; Smith, 3rd, Milton R
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7724 - 7726
a	14.715 ± 0.002 Å
b	14.882 ± 0.002 Å
c	17.249 ± 0.002 Å
α	78.098 ± 0.002°
β	85.375 ± 0.002°
γ	65.636 ± 0.002°
Cell volume	3366.9 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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

Version history

Revision	Date	Message	Files
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112899.cif
112147	2014-04-30	cif/ Adding structures of 7112898, 7112899 via cif-deposit CGI script.	7112899.cif