Crystallography Open Database

Information card for entry 7049721

Preview

Coordinates	7049721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H108 Mg2 N6 Na2 O6
Calculated formula	C54 H108 Mg2 N6 Na2 O6
SMILES	C1CCC[O]1[Na]1([N]2(CCCCC2)[Mg]2([N]3(CCCCC3)[Mg]3([N]42CCCCC4)[N]2(CCCCC2)[Na]([O]2CCCC2)([O]2CCCC2)[N]23CCCCC2)[N]21CCCCC2)[O]1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Alkali metal and stoichiometric effects in intermolecular hydroamination catalysed by lithium, sodium and potassium magnesiates.
Authors of publication	Davin, Laia; Hernán-Gómez, Alberto; McLaughlin, Calum; Kennedy, Alan R.; McLellan, Ross; Hevia, Eva
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	23
Pages of publication	8122 - 8130
a	11.6474 ± 0.0005 Å
b	11.7398 ± 0.0007 Å
c	23.4025 ± 0.0008 Å
α	100.805 ± 0.004°
β	94.008 ± 0.003°
γ	106.319 ± 0.004°
Cell volume	2991 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
224439 (current)	2019-11-08	cif/ Updating files of 7049721, 7049722 Original log message: Adding full bibliography for 7049721--7049722.cif.	7049721.cif
214659	2019-04-17	cif/ Adding structures of 7049721, 7049722 via cif-deposit CGI script.	7049721.cif