Crystallography Open Database

Information card for entry 7026965

Preview

Coordinates	7026965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H55 Mg N3
Calculated formula	C38 H55 Mg N3
SMILES	CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Mg](CCCC)(N1c1c(cccc1C(C)C)C(C)C)[n]1ccccc1
Title of publication	Magnesium hydride-promoted dearomatisation of pyridine.
Authors of publication	Hill, Michael S.; MacDougall, Dugald J.; Mahon, Mary F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	46
Pages of publication	11129 - 11131
a	12.738 ± 0.0004 Å
b	12.912 ± 0.0005 Å
c	22.187 ± 0.0007 Å
α	90°
β	90.308 ± 0.002°
γ	90°
Cell volume	3649.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1312
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2424
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
179975 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/69.	7026965.cif
93660	2014-01-13	cif/ Adding structures of 7026965, 7026966, 7026967 via cif-deposit CGI script.	7026965.cif