Crystallography Open Database

Information card for entry 1552230

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Structure parameters

Formula	C38 H26 B2 Br2
Calculated formula	C38 H26 B2 Br2
SMILES	B1(c2c(B(c3c1cccc3)c1c3c(Br)cccc3ccc1)cccc2)c1c2c(Br)cccc2ccc1.c1ccccc1
Title of publication	Selective access to either a doubly boron-doped tetrabenzopentacene or an oxadiborepin from the same precursor
Authors of publication	Radtke, Julian; Schickedanz, Kai; Bamberg, Marcel; Menduti, Luigi; Schollmeyer, Dieter; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Chemical Science
Year of publication	2019
a	9.4242 ± 0.0003 Å
b	23.7038 ± 0.0009 Å
c	13.4085 ± 0.0004 Å
α	90°
β	100.468 ± 0.003°
γ	90°
Cell volume	2945.46 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0509
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552230.cif
265221	2021-05-14	cif/ Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entries 1552230, 1562082, 4349529, 7059902.	1552230.cif
217546	2019-08-16	cif/ Adding structures of 1552230, 1552231, 1552232, 1552233, 1552234 via cif-deposit CGI script.	1552230.cif