Crystallography Open Database

Information card for entry 7240465

Preview

Coordinates	7240465.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl 2,6-diaminobenzoate bis BPh3 complex bis acetontrile solvate
Formula	C48 H46 B2 N4 O2
Calculated formula	C48 H46 B2 N4 O2
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	11.5169 ± 0.0008 Å
b	12.9904 ± 0.001 Å
c	15.2893 ± 0.0009 Å
α	67.212 ± 0.006°
β	77.44 ± 0.005°
γ	77.991 ± 0.006°
Cell volume	2038.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1469
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	7240465.cif