Crystallography Open Database

Information card for entry 7226333

Preview

Coordinates	7226333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 B F4 N2 O3
Calculated formula	C17 H27 B F4 N2 O3
SMILES	[B](F)(F)(F)[F-].O=C(N)c1c[n+](ccc1)CCCCCCCCCCC(=O)O
Title of publication	C‒H⋯O or N‒H⋯O hydrogen bonded biomimetic dimerized rectangular secondary structural motifs formed by L-shaped fatty acid-substituted nicotinamide salts with PF6−, BF4−, NO3−and Br−anions
Authors of publication	Su, Padi Yi-Syong; Chang, Chia-Ju; Lee, Kwang-Ming
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	39
Pages of publication	7516
a	6.9325 ± 0.0004 Å
b	9.5052 ± 0.0006 Å
c	15.5569 ± 0.001 Å
α	100.851 ± 0.003°
β	90.364 ± 0.002°
γ	104.223 ± 0.002°
Cell volume	974.44 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
188071 (current)	2016-11-08	cif/ Updating files of 7226330, 7226331, 7226332, 7226333 Original log message: Adding full bibliography for 7226330--7226333.cif.	7226333.cif
185936	2016-08-23	cif/ Adding structures of 7226330, 7226331, 7226332, 7226333 via cif-deposit CGI script.	7226333.cif