Crystallography Open Database

Information card for entry 7211827

Preview

Coordinates	7211827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 B F4 N4 O4
Calculated formula	C23 H25 B F4 N4 O4
SMILES	[B](F)(F)(F)[F-].c12c(cccc1ccc[nH+]2)OCC(=O)Nc1cccc2cccnc12.C(=O)N(C)C.O
Title of publication	Different spatial orientations of amide derivatives on anion coordination
Authors of publication	Kalita, Dipjyoti; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1562
a	6.77 ± 0.0003 Å
b	11.7365 ± 0.0005 Å
c	30.6874 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2438.3 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1038
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
180449 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/18.	7211827.cif
92414	2014-01-12	cif/ Adding structures of 7211827, 7211828, 7211829, 7211830 via cif-deposit CGI script.	7211827.cif