Crystallography Open Database

Information card for entry 7209946

7209945 << 7209946 >> 7209947

Preview

Coordinates	7209946.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-(3-nitrobenzoyl)-(D~0.84~L~0.16~)-threoninate ethanol solvate 0.79-hydrate
Formula	C36 H45.61 N4 O11.81
Calculated formula	C36 H45.588 N4 O11.794
Title of publication	Solid solutions of quasi-isomorphous diastereomeric salts ‒ kinetics versus thermodynamics
Authors of publication	Białońska, Agata; Ciunik, Zbigniew
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	28
Pages of publication	5681
a	7.938 ± 0.002 Å
b	12.33 ± 0.003 Å
c	35.775 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3501.5 ± 1.3 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	0.1631
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.1948
Weighted residual factors for all reflections included in the refinement	0.2306
Goodness-of-fit parameter for all reflections included in the refinement	0.834
Diffraction radiation wavelength	1.54175 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7209946.cif
86884	2013-07-12	cif/ Adding structures of 7209944, 7209945, 7209946, 7209947, 7209948, 7209949, 7209950, 7209951, 7209952, 7209953, 7209954, 7209955, 7209956, 7209957, 7209958, 7209959, 7209960 via cif-deposit CGI script.	7209946.cif