Crystallography Open Database

Information card for entry 4123267

Preview

Coordinates	4123267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H19 B Br3 N3
Calculated formula	C33 H19 B Br3 N3
SMILES	Brc1ccc(C2=c3n4c(=C(c5ccc6n5[BH]4[n]4c2ccc4=C6c2ccc(Br)cc2)c2ccc(Br)cc2)cc3)cc1
Title of publication	Subporphyrinato Boron(III) Hydrides.
Authors of publication	Tsurumaki, Eiji; Sung, Jooyoung; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	3
Pages of publication	1056 - 1059
a	32.25 ± 0.012 Å
b	7.178 ± 0.004 Å
c	23.146 ± 0.008 Å
α	90°
β	94.88 ± 0.011°
γ	90°
Cell volume	5339 ± 4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
179034 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123267.cif
130658	2015-02-04	cif/ Updating files of 4123265, 4123266, 4123267, 4123268, 4123269 Original log message: Adding full bibliography for 4123265--4123269.cif.	4123267.cif
129846	2015-01-17	cif/ Adding structures of 4123267 via cif-deposit CGI script.	4123267.cif