Crystallography Open Database

Information card for entry 4063338

Preview

Coordinates	4063338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H57 Mg N3 O2
Calculated formula	C41 H57 Mg N3 O2
SMILES	[Mg]12(N(c3c(C(C)C)cccc3C(C)C)C(=C)c3[n]1c(ccc3)C(=C)N2c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)[O]1CCCC1
Title of publication	Dearomatization and C‒H Deprotonation with Heavier Group 2 Alkyls: Does Size Matter?
Authors of publication	Merle Arrowsmith; Michael S. Hill; Gabriele Kociok-Kḧon
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	19
Pages of publication	4203 - 4206
a	11.3851 ± 0.0002 Å
b	17.0663 ± 0.0004 Å
c	19.7459 ± 0.0005 Å
α	90°
β	101.907 ± 0.0014°
γ	90°
Cell volume	3754.11 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178528 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/33.	4063338.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063338.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063338.cif
1629	2010-10-16	../uploads/cif-deposit/cod/cif Adding structures of 4063337, 4063338, 4063339, 4063340, 4063341 via cif-deposit CGI script.	4063338.cif