Crystallography Open Database

Information card for entry 4517137

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Structure parameters

Formula	C23 H20 B N3
Calculated formula	C23 H20 B N3
SMILES	[B](c1[nH+]cccc1)(c1ncccc1)(c1ncccc1)c1ccc(cc1)C=C
Title of publication	Nitroxide-Mediated Controlled Free Radical Polymerization of the Chelate Monomer 4-Styryl-tris(2-pyridyl)borate (StTpyb) and Supramolecular Assembly via Metal Complexation
Authors of publication	Shipman, Patrick O.; Cui, Chengzhong; Lupinska, Patrycja; Lalancette, Roger A.; Sheridan, John B.; Jäkle, Frieder
Journal of publication	ACS Macro Letters
Year of publication	2013
Journal volume	2
Journal issue	12
Pages of publication	1056
a	11.8959 ± 0.0002 Å
b	9.1565 ± 0.0002 Å
c	17.3296 ± 0.0003 Å
α	90°
β	97.688 ± 0.001°
γ	90°
Cell volume	1870.66 ± 0.06 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517137.cif
243458	2019-11-26	cif/ Adding structures of 4517137 via cif-deposit CGI script.	4517137.cif