Crystallography Open Database

Information card for entry 1556511

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Structure parameters

Formula	C90 H104 I4 Mg3 N6
Calculated formula	C90 H104 I4 Mg3 N6
SMILES	[Mg]12([I][Mg]3([I][Mg]4([I]3)[N](=NN4c3c(cccc3)c3c(cc(cc3C(C)C)C(C)C)C(C)C)c3c(cccc3c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)[I]1)[N](=NN2c1c(cccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Hetero- and Homoleptic Magnesium Triazenides
Authors of publication	Vindus, D.; Niemeyer, M.
Journal of publication	Inorganics
Year of publication	2017
Journal volume	5
Pages of publication	33
a	20.4142 ± 0.0004 Å
b	22.2202 ± 0.0004 Å
c	39.3523 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	17850.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2154
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	0.653
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556511.cif
244995	2019-12-11	cif/ Adding structures of 1556509, 1556510, 1556511, 1556512, 1556513, 1556514 via cif-deposit CGI script.	1556511.cif