Crystallography Open Database

Information card for entry 7113383

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Structure parameters

Formula	C30 H57 Mg N4 Na
Calculated formula	C30 H57 Mg N4 Na
SMILES	[c]12(ccccc2)[Mg]([N]2(C(CCCC2(C)C)(C)C)[Na]21[N](CC[N]2(C)C)(C)C)[N]1C(CCCC1(C)C)(C)C
Title of publication	Isolation and characterisation of the mixed-metal alkyl amide [(TMEDA)Na(mu-Bu)(mu-TMP)Mg(TMP)], an unexpected chelate-trapped intermediate in the formation of inverse crowns.
Authors of publication	Hevia, Eva; Gallagher, Daniel J.; Kennedy, Alan R.; Mulvey, Robert E.; O'Hara, Charles T; Talmard, Christine
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	21
Pages of publication	2422 - 2423
a	22.7801 ± 0.0004 Å
b	14.7272 ± 0.0003 Å
c	9.7007 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3254.46 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113383.cif
180247	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113383.cif
114613	2014-05-28	cif/ Adding structures of 7113382, 7113383 via cif-deposit CGI script.	7113383.cif