Crystallography Open Database

Information card for entry 7210337

Preview

Coordinates	7210337.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-(3,5-dinitrobenzoyl)-L-asparaginate methanol 1.2-solvate 1.5-hydrate
Formula	C35.19 H43.75 N6 O14.69
Calculated formula	C35.189 H43.756 N6 O14.689
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	38.752 ± 0.005 Å
b	12.287 ± 0.003 Å
c	7.909 ± 0.002 Å
α	90°
β	100.63 ± 0.03°
γ	90°
Cell volume	3701.2 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1778
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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.	7210337.cif
87602	2013-08-27	cif/ Adding structures of 7210334, 7210335, 7210336, 7210337, 7210338, 7210339, 7210340, 7210341 via cif-deposit CGI script.	7210337.cif