Crystallography Open Database

Information card for entry 4067831

Preview

Coordinates	4067831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Al Cl3 N2
Calculated formula	C13 H12 Al Cl3 N2
SMILES	Cl[Al](Cl)(Cl)[NH]=C(c1ccccc1)Nc1ccccc1
Title of publication	Reactions of N-Monosubstituted Amidines with AlMe3and AlMeCl2: Formation of Fused Triazaalane Heterocycles
Authors of publication	Maheswari, K.; Reddy, N. Dastagiri
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	197
a	8.4839 ± 0.0009 Å
b	10.0382 ± 0.0008 Å
c	10.3193 ± 0.0009 Å
α	103.036 ± 0.007°
β	114.029 ± 0.009°
γ	97.801 ± 0.008°
Cell volume	755.97 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178569 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/78.	4067831.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067831.cif
37993	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067822, 4067823, 4067824, 4067825, 4067826, 4067827, 4067828, 4067829, 4067830, 4067831 via cif-deposit CGI script.	4067831.cif