Crystallography Open Database

Information card for entry 7156813

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Structure parameters

Formula	C61 H79 B2 Li O4
Calculated formula	C61 H79 B2 Li O4
Title of publication	Aryl-aryl coupling in a polycyclic aromatic hydrocarbon with embedded tetracoordinate boron centre.
Authors of publication	Kirschner, Sven; Bao, Song-Song; Fengel, Melina K.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	20
Pages of publication	5060 - 5065
a	15.5752 ± 0.0005 Å
b	15.9896 ± 0.0008 Å
c	43.3052 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	10784.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1445
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7156813.cif
225187	2019-11-08	cif/ Updating files of 7156813, 7156814, 7156815, 7156816 Original log message: Adding full bibliography for 7156813--7156816.cif.	7156813.cif
214843	2019-04-30	cif/ Adding structures of 7156813, 7156814, 7156815, 7156816 via cif-deposit CGI script.	7156813.cif