Crystallography Open Database

Information card for entry 1540604

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Structure parameters

Formula	C15 H13 B N4
Calculated formula	C15 H13 B N4
SMILES	n12cc(cc2cccc1)B1NN=C(N1)c1ccccc1
Title of publication	Condensation-Driven Assembly of Boron-Containing Bis(Heteroaryl) Motifs Using a Linchpin Approach.
Authors of publication	Adachi, Shinya; Liew, Sean K.; Lee, C. Frank; Lough, Alan; He, Zhi; Denis, Jeffrey D St; Poda, Gennady; Yudin, Andrei K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5594 - 5597
a	10.6778 ± 0.0003 Å
b	8.9179 ± 0.0002 Å
c	27.039 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2574.75 ± 0.11 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
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	0.036
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540604.cif
170754	2015-12-06	cif/ Adding structures of 1540604 via cif-deposit CGI script.	1540604.cif