Crystallography Open Database

Information card for entry 4106538

Preview

Coordinates	4106538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H31 B12 Br6 Cl2 N3
Calculated formula	C40 H31 B12 Br6 Cl2 N3
SMILES	[CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]456([B]678([B]791([B]1%102([B]%1134([B]5671Br)Br)Br)Br)Br)Br.B12[n+]3c4ccc3=C(c3ccc(C(=c5ccc(=C4c4ccccc4)n25)c2ccccc2)n13)c1ccccc1.c1(c(cccc1)Cl)Cl
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	15.5405 ± 0.0011 Å
b	22.8781 ± 0.0016 Å
c	13.0991 ± 0.0009 Å
α	90°
β	96.3383 ± 0.0012°
γ	90°
Cell volume	4628.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0392
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
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.	4106538.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106538.cif
53340	2012-04-19	cif/ Adding structures of 4106538 via cif-deposit CGI script.	4106538.cif