Crystallography Open Database

Information card for entry 7704169

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Structure parameters

Formula	C12 H31 Be Cl3 N2
Calculated formula	C12 H31 Be Cl3 N2
SMILES	Cl[Be](Cl)(Cl)[N](CC)(CC)CC.[NH+](CC)(CC)CC
Title of publication	Probing the electronic boundaries between trigonal and tetrahedral coordination at beryllium.
Authors of publication	Buchner, Magnus R.; Müller, Matthias; Spang, Nils
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	23
Pages of publication	7708 - 7712
a	12.2229 ± 0.0003 Å
b	10.8012 ± 0.0003 Å
c	13.2687 ± 0.0003 Å
α	90°
β	92.653 ± 0.002°
γ	90°
Cell volume	1749.88 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7704169.cif
253915	2020-07-06	cif/ Updating files of 7704167, 7704168, 7704169, 7704170, 7704171, 7704172 Original log message: Adding full bibliography for 7704167--7704172.cif.	7704169.cif
251116	2020-04-24	cif/ Adding structures of 7704167, 7704168, 7704169, 7704170, 7704171, 7704172 via cif-deposit CGI script.	7704169.cif