Crystallography Open Database

Information card for entry 7210336

Preview

Coordinates	7210336.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-(3,5-dinitrobenzoyl)-D-asparaginate ethanol solvate hydrate
Formula	C36 H44 N6 O14
Calculated formula	C36 H43.9998 N6 O14
Title of publication	Spontaneous racemic resolution ‒ towards control of molecular recognition nature
Authors of publication	Białońska, Agata; Ciunik, Zbigniew
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	33
Pages of publication	6448
a	12.358 ± 0.003 Å
b	8.354 ± 0.002 Å
c	18.078 ± 0.002 Å
α	90°
β	101.94 ± 0.03°
γ	90°
Cell volume	1826 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.212
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180434 (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 7/21/03.	7210336.cif
87602	2013-08-27	cif/ Adding structures of 7210334, 7210335, 7210336, 7210337, 7210338, 7210339, 7210340, 7210341 via cif-deposit CGI script.	7210336.cif