Crystallography Open Database

Information card for entry 1556509

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Structure parameters

Formula	C49 H62 I Mg N3 O
Calculated formula	C49 H62 I Mg N3 O
SMILES	[Mg]1(N(N=[N]1c1c(cccc1)c1c(cc(C(C)C)cc1C(C)C)C(C)C)c1c(c2c(cc(cc2C)C)C)cccc1c1c(C)cc(C)cc1C)([O](CC)CC)I
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	8.9827 ± 0.0002 Å
b	23.6098 ± 0.0006 Å
c	22.1855 ± 0.0005 Å
α	90°
β	90.818 ± 0.001°
γ	90°
Cell volume	4704.62 ± 0.19 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1556509.cif
244995	2019-12-11	cif/ Adding structures of 1556509, 1556510, 1556511, 1556512, 1556513, 1556514 via cif-deposit CGI script.	1556509.cif