Crystallography Open Database

Information card for entry 7203165

7203164 << 7203165 >> 7203166

Preview

Coordinates	7203165.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-benzoyl-D-asparaginate trihydrate
Formula	C34 H44 N4 O11
Calculated formula	C34 H44 N4 O11
Title of publication	When in the presence of the strong hydrogen bonds, the weak hydrogen bonds gain an importance
Authors of publication	Białońska, Agata; Ciunik, Zbigniew
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	66
a	7.8711 ± 0.0008 Å
b	12.4649 ± 0.0012 Å
c	33.044 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3242 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1489
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
180362 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/31.	7203165.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203165.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203165.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203165.cif