Crystallography Open Database

Information card for entry 4087342

Preview

Coordinates	4087342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 B O
Calculated formula	C38 H33 B O
SMILES	O(CC(=C)C)B(/C(=C(/C(=C/c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Ring Opening of Epoxides Induced by Pentaphenylborole
Authors of publication	Yruegas, Sam; Wilson, Charles; Dutton, Jason L.; Martin, Caleb D.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	14
Pages of publication	2581
a	10.811 ± 0.0007 Å
b	11.2201 ± 0.0008 Å
c	13.9894 ± 0.0008 Å
α	91.363 ± 0.002°
β	105.304 ± 0.002°
γ	112.355 ± 0.002°
Cell volume	1499 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1314
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4087342.html