Crystallography Open Database

Information card for entry 4123269

Preview

Coordinates	4123269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H22 B Cl F N3
Calculated formula	C33.5 H22 B Cl F N3
SMILES	[B]12(F)[n]3c4ccc3=C(c3n1c(cc3)C(=c1n2c(cc1)=C4c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl
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	9.667 ± 0.003 Å
b	25.121 ± 0.008 Å
c	21.748 ± 0.007 Å
α	90°
β	98.248 ± 0.01°
γ	90°
Cell volume	5227 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0892
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4123269.cif
155845	2015-09-10	Fixing some formulae and Z values	4123269.cif
130658	2015-02-04	cif/ Updating files of 4123265, 4123266, 4123267, 4123268, 4123269 Original log message: Adding full bibliography for 4123265--4123269.cif.	4123269.cif
129848	2015-01-17	cif/ Adding structures of 4123269 via cif-deposit CGI script.	4123269.cif