Crystallography Open Database

Information card for entry 7247146

Preview

Coordinates	7247146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 B N3 O2
Calculated formula	C19 H14 B N3 O2
SMILES	OB(O)c1ccc(cc1)C#N.n1cccc2c1ccc1ncccc21
Title of publication	Supramolecular assemblies in the molecular complexes of 4-cyanophenylboronic acid with different N-donor ligands
Authors of publication	Easmin, Samina; Pedireddi, Venkateswara Rao
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	33
Pages of publication	23267 - 23284
a	14.8728 ± 0.0007 Å
b	3.8786 ± 0.0002 Å
c	15.4857 ± 0.0008 Å
α	90°
β	115.182 ± 0.005°
γ	90°
Cell volume	808.4 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
285435 (current)	2023-08-03	cif/ Adding structures of 7247143, 7247144, 7247145, 7247146, 7247147, 7247148, 7247149, 7247150, 7247151, 7247152, 7247153 via cif-deposit CGI script.	7247146.cif