Crystallography Open Database

Information card for entry 4507182

Preview

Coordinates	4507182.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	brucinium N-(3,5-dinitrobenzoyl)-D-alaninate methanol 0.83-solvate 2.17-hydrate
Formula	C33.84 H42.67 N5 O14
Calculated formula	C33.836 H42.672 N5 O14
Title of publication	Why Is the Resolution of Certain Racemic Modifications Inefficient? Formation of Diastereomeric Double Salts of Brucinium
Authors of publication	Białońska, Agata; Ciunik, Zbigniew
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	111
a	8.713 ± 0.002 Å
b	12.556 ± 0.003 Å
c	32.959 ± 0.006 Å
α	90°
β	92.74 ± 0.03°
γ	90°
Cell volume	3601.6 ± 1.4 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	0.2364
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	0.855
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
179607 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507182.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507182.cif
73843	2013-02-21	cif/ Adding structures of 4507180, 4507181, 4507182, 4507183, 4507184, 4507185, 4507186 via cif-deposit CGI script.	4507182.cif