Crystallography Open Database

Information card for entry 7209953

7209952 << 7209953 >> 7209954

Preview

Coordinates	7209953.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-(3-nitrobenzoy)-(D~0.51~L~0.49~)-alaninate propan-1,3-diol solvate
Formula	C36 H44 N4 O11
Calculated formula	C36.003 H44.008 N4 O11.002
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	7.882 ± 0.002 Å
b	12.211 ± 0.003 Å
c	35.713 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3437.3 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1498
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1648
Weighted residual factors for all reflections included in the refinement	0.216
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
180430 (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 7/20/99.	7209953.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.	7209953.cif