Crystallography Open Database

Information card for entry 4083703

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Structure parameters

Formula	C26 H44 B P
Calculated formula	C26 H44 B P
Title of publication	Insights into the Formation of Borabenzene Adducts via Ligand Exchange Reactions and TMSCl Elimination from Boracyclohexadiene Precursors
Authors of publication	Légaré, Marc-André; Bélanger-Chabot, Guillaume; De Robillard, Guillaume; Languérand, André; Maron, Laurent; Fontaine, Frédéric-Georges
Journal of publication	Organometallics
Year of publication	2014
Pages of publication	140618164232002
a	9.792 ± 0.003 Å
b	12.655 ± 0.004 Å
c	20.222 ± 0.008 Å
α	90°
β	100.94 ± 0.004°
γ	90°
Cell volume	2460.3 ± 1.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.059
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4083703.cif
178726	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/37.	4083703.cif
117902	2014-06-20	cif/ Adding structures of 4083703, 4083704, 4083705 via cif-deposit CGI script.	4083703.cif