Crystallography Open Database

Information card for entry 7210338

Preview

Coordinates	7210338.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-(3,5-dinitrobenzoyl)-L-asparaginate methanol 5-solvate
Formula	C36.5 H46 N6 O14.5
Calculated formula	C36.5 H45.998 N6 O14.4995
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	7.924 ± 0.002 Å
b	12.14 ± 0.003 Å
c	20.495 ± 0.003 Å
α	73.21 ± 0.02°
β	79.37 ± 0.02°
γ	80.53 ± 0.03°
Cell volume	1842.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1573
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	0.845
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7210338.cif
87602	2013-08-27	cif/ Adding structures of 7210334, 7210335, 7210336, 7210337, 7210338, 7210339, 7210340, 7210341 via cif-deposit CGI script.	7210338.cif