Crystallography Open Database

Information card for entry 4030378

Preview

Coordinates	4030378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H54.91 B4 O8
Calculated formula	C41 H54.9098 B4 O8
Title of publication	Iridium-Catalyzed Borylation of Pyrene: Irreversibility and the Influence of Ligand on Selectivity.
Authors of publication	Ji, Lei; Fucke, Katharina; Bose, Shubhankar Kumar; Marder, Todd B.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	661
a	17.173 ± 0.002 Å
b	12.1653 ± 0.0013 Å
c	22.267 ± 0.002 Å
α	90°
β	110.548 ± 0.005°
γ	90°
Cell volume	4355.9 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2645
Residual factor for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.4176
Goodness-of-fit parameter for all reflections included in the refinement	1.1357
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030378.cif
130747	2015-02-04	cif/ Updating files of 4030378, 4030379 Original log message: Adding full bibliography for 4030378--4030379.cif.	4030378.cif
128963	2014-12-21	cif/ Adding structures of 4030378 via cif-deposit CGI script.	4030378.cif