Crystallography Open Database

Information card for entry 7209960

7209959 << 7209960 >> 7209961

Preview

Coordinates	7209960.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	brucine butan-1,2-diol 0.84-solvate 0.16-hydrate
Formula	C26.37 H34.74 N2 O5.84
Calculated formula	C26.372 H34.43 N2 O5.844
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	12.481 ± 0.002 Å
b	13.65 ± 0.002 Å
c	13.981 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2381.9 ± 0.7 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	0.0557
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	7209960.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.	7209960.cif