Crystallography Open Database

Information card for entry 7209954

7209953 << 7209954 >> 7209955

Preview

Coordinates	7209954.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucinium N-(3-nitrobenzoyl)-(D~0.82~L~0.18~)-alaninate butanol-1,2-diol 0.82-solvate 0.27-hydrate
Formula	C36.28 H44.74 N4 O10.91
Calculated formula	C36.284 H44.21 N4 O10.911
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	7.922 ± 0.002 Å
b	12.252 ± 0.003 Å
c	35.746 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3469.5 ± 1.4 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	0.1495
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7209954.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.	7209954.cif