Crystallography Open Database

Information card for entry 1552231

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Structure parameters

Formula	C32 H18 B2
Calculated formula	C32 H18 B2
SMILES	B12c3c(B4c5c1cccc5c1c5c4cccc5ccc1)cccc3c1c3c2cccc3ccc1
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	24.03 ± 0.005 Å
b	3.8493 ± 0.0006 Å
c	10.627 ± 0.003 Å
α	90°
β	92.763 ± 0.019°
γ	90°
Cell volume	981.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1552231.cif
217546	2019-08-16	cif/ Adding structures of 1552230, 1552231, 1552232, 1552233, 1552234 via cif-deposit CGI script.	1552231.cif