Crystallography Open Database

Information card for entry 4119201

4119200 << 4119201 >> 4119202

Preview

Coordinates	4119201.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phenoxy(phenyl)(butadienyl)borane
Chemical name	phenoxy(phenyl)((1E,3E)-1,2,3,4-tetraphenylbuta-1,3-dienyl)borane
Formula	C40 H31 B O
Calculated formula	C40 H31 B O
SMILES	O(c1ccccc1)B(/C(=C(\C(=C\c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Mechanistic Studies on the Metal-Free Activation of Dihydrogen by Antiaromatic Pentarylboroles
Authors of publication	Adrian Y. Houghton; Virve A. Karttunen; Cheng Fan; Warren E. Piers; Heikki M. Tuononen
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	941 - 947
a	11.917 ± 0.0003 Å
b	19.611 ± 0.0003 Å
c	14.274 ± 0.0004 Å
α	90°
β	119.088 ± 0.002°
γ	90°
Cell volume	2915.15 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0838
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
178963 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/92.	4119201.cif
103272	2014-02-27	cif/ Adding structures of 4119201 via cif-deposit CGI script.	4119201.cif