Crystallography Open Database

Information card for entry 4507181

Preview

Coordinates	4507181.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dibrucinium N-(3,5-dinitrobenzoyl)-DL-alaninate 5.75-hydrate
Formula	C66 H81.5 N10 O27.75
Calculated formula	C65.994 H79.437 N9.999 O27.715
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	8.49 ± 0.002 Å
b	12.588 ± 0.003 Å
c	32.933 ± 0.005 Å
α	90°
β	94.56 ± 0.03°
γ	90°
Cell volume	3508.5 ± 1.3 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	0.1288
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4507181.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507181.cif
73843	2013-02-21	cif/ Adding structures of 4507180, 4507181, 4507182, 4507183, 4507184, 4507185, 4507186 via cif-deposit CGI script.	4507181.cif