Crystallography Open Database

Information card for entry 1552232

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Structure parameters

Formula	C43 H27 B2 N2 O
Calculated formula	C43 H27 B2 N2 O
SMILES	[B]12(OB3c4c(c5c6c3cccc6ccc5)cccc4c3c1c(ccc3)c1c3c2cccc3ccc1)[n]1ncc2ccccc2c1.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	14.113 ± 0.004 Å
b	14.98 ± 0.005 Å
c	16.668 ± 0.005 Å
α	103.27 ± 0.03°
β	101.8 ± 0.02°
γ	108.84 ± 0.02°
Cell volume	3093.9 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3199
Residual factor for significantly intense reflections	0.1174
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.2919
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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.	1552232.cif
217546	2019-08-16	cif/ Adding structures of 1552230, 1552231, 1552232, 1552233, 1552234 via cif-deposit CGI script.	1552232.cif