Crystallography Open Database

Information card for entry 7240464

Preview

Coordinates	7240464.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl2,6-dinitrobenzoate bis HBF4 salt
Formula	C8 H12 B2 F8 N2 O2
Calculated formula	C8 H12 B2 F8 N2 O2
SMILES	[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=C(OC)c1c([NH3+])cccc1[NH3+]
Title of publication	N-H···O Hydrogen Bonding to the Alkoxy Oxygen of a Carboxylic Ester Group: Crystal Structures of Methyl 2,6-Diaminobenzoate and Its Derivatives.
Authors of publication	Wallis, John D.; Garner, Alun Christopher; Yang, Songjie
Journal of publication	CrystEngComm
Year of publication	2020
a	7.1001 ± 0.0004 Å
b	10.8475 ± 0.0007 Å
c	16.4165 ± 0.0011 Å
α	90°
β	94.379 ± 0.006°
γ	90°
Cell volume	1260.68 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0625
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation probe	x-ray
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
251828 (current)	2020-05-07	cif/ Adding structures of 7240462, 7240463, 7240464, 7240465 via cif-deposit CGI script.	7240464.cif