Crystallography Open Database

Information card for entry 7707224

Preview

Coordinates	7707224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H36 Be3 N12 O3 S4
Calculated formula	C12 H36 Be3 N12 O3 S4
SMILES	[S-]C#N.[S-]C#N.[S-]C#N.[S-]C#N.[OH]1[Be]2([OH][Be]3([OH][Be]41[NH2]CC[NH2]4)[NH2]CC[NH2]3)[NH2]CC[NH2]2.[NH3+]CCN
Title of publication	Ethylenediamine complexes of the beryllium halides and pseudo-halides.
Authors of publication	Buchner, Magnus R.; Müller, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	21
Pages of publication	7246 - 7255
a	10.5372 ± 0.0003 Å
b	11.0027 ± 0.0003 Å
c	13.3669 ± 0.0003 Å
α	104.35 ± 0.002°
β	109.886 ± 0.002°
γ	97.482 ± 0.002°
Cell volume	1372.15 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266105 (current)	2021-06-05	cif/ Updating files of 7707219, 7707220, 7707221, 7707222, 7707223, 7707224, 7707225 Original log message: Adding full bibliography for 7707219--7707225.cif.	7707224.cif
264610	2021-04-28	cif/ Adding structures of 7707219, 7707220, 7707221, 7707222, 7707223, 7707224, 7707225 via cif-deposit CGI script.	7707224.cif