Crystallography Open Database

Information card for entry 4085489

Preview

Coordinates	4085489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H69 Mg N5 O
Calculated formula	C48 H69 Mg N5 O
SMILES	[Mg]1(O/C(=N\C(C)(C)C)N2C=C(CC(=C2)C)C)([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1cc(cc(c1)C)C
Title of publication	Kinetically Directed Reactivity of Magnesium Dihydropyridides with Organoisocyanates
Authors of publication	Hill, Michael S.; MacDougall, Dugald J.; Kociok-Köhn, Gabriele; Mahon, Mary F.; Weetman, Catherine
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	11
Pages of publication	2590
a	11.4752 ± 0.0001 Å
b	20.0367 ± 0.0002 Å
c	20.6247 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4742.14 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P 21 n b
Hall space group symbol	P -2bc 2a
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178743 (current)	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 4/08/54.	4085489.cif
140243	2015-07-05	cif/ Updating files of 4085488, 4085489, 4085490, 4085491, 4085492 Original log message: Adding full bibliography for 4085488--4085492.cif.	4085489.cif
131610	2015-02-10	cif/ Adding structures of 4085488, 4085489, 4085490, 4085491, 4085492 via cif-deposit CGI script.	4085489.cif