Crystallography Open Database

Information card for entry 7125583

Preview

Coordinates	7125583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 Mg N8 Na2
Calculated formula	C48 H64 Mg N8 Na2
SMILES	[Mg]12([c]3(cc4ccccc4n3C)[Na]3([N](C)(C)CC[N]3(C)C)[cH]3c1n(c1c3cccc1)C)[c]1(cc3ccccc3n1C)[Na]1([N](C)(C)CC[N]1(C)C)[cH]1c2n(c2c1cccc2)C
Title of publication	Structurally-defined direct C-magnesiation and C-zincation of N-heterocyclic aromatic compounds using alkali-metal-mediated metallation.
Authors of publication	Conway, Ben; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	27
Pages of publication	2864 - 2866
a	15.83 ± 0.0003 Å
b	16.8625 ± 0.0003 Å
c	17.9095 ± 0.0004 Å
α	90°
β	91.237 ± 0.001°
γ	90°
Cell volume	4779.53 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
244079 (current)	2019-11-28	cif/ Adding structures of 7125583, 7125584, 7125585 via cif-deposit CGI script.	7125583.cif