Crystallography Open Database

Information card for entry 4081709

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Structure parameters

Formula	C38 H54 Mg N4 O2
Calculated formula	C38 H54 Mg N4 O2
SMILES	[Mg]12([N](=C(C#Cc3ccccc3)N1C(C)C)C(C)C)([N](=C(C#Cc1ccccc1)N2C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1
Title of publication	Catalytic C–C Bond Formation Promoted by Organo- and Amidomagnesium(II) Compounds
Authors of publication	Schwamm, Ryan J.; Coles, Martyn P.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5277
a	9.373 ± 0.0003 Å
b	10.036 ± 0.0004 Å
c	10.5466 ± 0.0004 Å
α	78.282 ± 0.003°
β	70.533 ± 0.003°
γ	77.85 ± 0.003°
Cell volume	904.86 ± 0.06 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 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	0.0358
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081709.cif
178706	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081709.cif
89793	2013-11-10	cif/ Adding structures of 4081706, 4081707, 4081708, 4081709, 4081710 via cif-deposit CGI script.	4081709.cif