Crystallography Open Database

Information card for entry 1513619

Preview

Coordinates	1513619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H106 Mg2 N6 Na4
Calculated formula	C62 H106 Mg2 N6 Na4
SMILES	[Mg]12[N]3([Na][N]4([Na][N]5([Mg]([N]6([Na][N]7([Na][N]81C(CCCC8(C)C)(C)C)C(=CCCC7(C)C)C)C(CCCC6(C)C)(C)C)c1ccc2c2c1cccc2)C(CCCC5(C)C)(C)C)C(CCC=C4C)(C)C)C(CCCC3(C)C)(C)C
Title of publication	Pre-inverse-crowns: synthetic, structural and reactivity studies of alkali metal magnesiates primed for inverse crown formation
Authors of publication	Martínez-Martínez, A. J.; Armstrong, D. R.; Conway, B.; Fleming, B. J.; Klett, J.; Kennedy, A. R.; Mulvey, R. E.; Robertson, S. D.; O'Hara, C. T.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	771
a	16.9437 ± 0.0006 Å
b	16.1245 ± 0.0005 Å
c	23.5059 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6422 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513619.cif
105087	2014-03-11	cif/ Adding structures of 1513615, 1513616, 1513617, 1513618, 1513619 via cif-deposit CGI script.	1513619.cif