Crystallography Open Database

Information card for entry 4123575

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Structure parameters

Formula	C28 H32 B2 N2
Calculated formula	C28 H32 B2 N2
SMILES	N12C(c3[n]([B]2(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cccc3)=CC=CB1C
Title of publication	Late-Stage Functionalization of 1,2-Dihydro-1,2-azaborines via Regioselective Iridium-Catalyzed C-H Borylation: The Development of a New N,N-Bidentate Ligand Scaffold.
Authors of publication	Baggett, Andrew W.; Vasiliu, Monica; Li, Bo; Dixon, David A.; Liu, Shih-Yuan
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150420130653009
a	9.6888 ± 0.0011 Å
b	13.3356 ± 0.0015 Å
c	18.584 ± 0.002 Å
α	90°
β	102.392 ± 0.0019°
γ	90°
Cell volume	2345.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0627
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123575.cif
136275	2015-05-13	cif/ Adding structures of 4123575 via cif-deposit CGI script.	4123575.cif