Crystallography Open Database

Information card for entry 4106541

Preview

Coordinates	4106541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H26 B N3
Calculated formula	C39 H26 B N3
SMILES	n12c3ccc1C(=c1n4c(cc1)=C(c1[n](c(cc1)=C3c1ccccc1)[B]24c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Planar Subporphyrin Borenium Cations
Authors of publication	Eiji Tsurumaki; Shin-ya Hayashi; Fook S. Tham; Christopher A. Reed; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	11956 - 11959
a	10.4383 ± 0.0002 Å
b	11.4249 ± 0.0003 Å
c	13.4169 ± 0.0003 Å
α	103.218 ± 0.0014°
β	110.665 ± 0.0013°
γ	104.254 ± 0.0014°
Cell volume	1360.35 ± 0.06 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0888
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178811 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106541.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106541.cif
53343	2012-04-19	cif/ Adding structures of 4106541 via cif-deposit CGI script.	4106541.cif