Crystallography Open Database

Information card for entry 4123268

Preview

Coordinates	4123268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H23 B Cl N3
Calculated formula	C33.5 H23 B Cl N3
SMILES	c12ccc3C(=c4ccc5=C(c6ccc(=C1c1ccccc1)[n]6[BH](n23)n45)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	9.698 ± 0.002 Å
b	25.028 ± 0.007 Å
c	21.752 ± 0.005 Å
α	90°
β	98.422 ± 0.005°
γ	90°
Cell volume	5223 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
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	0.0642
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4123268.cif
155845	2015-09-10	Fixing some formulae and Z values	4123268.cif
130658	2015-02-04	cif/ Updating files of 4123265, 4123266, 4123267, 4123268, 4123269 Original log message: Adding full bibliography for 4123265--4123269.cif.	4123268.cif
129847	2015-01-17	cif/ Adding structures of 4123268 via cif-deposit CGI script.	4123268.cif