Crystallography Open Database

Information card for entry 4072040

4072039 << 4072040 >> 4072041

Preview

Coordinates	4072040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H54 N3 O Sc
Calculated formula	C37 H54 N3 O Sc
SMILES	[Sc]12([N]3(C)CC[N]1(C)CC([N]12CCCC1)(C)C3)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O1CCCC1
Title of publication	Neutral and Cationic Rare Earth Metal Alkyl and Benzyl Compounds with the 1,4,6-Trimethyl-6-pyrrolidin-1-yl-1,4-diazepane Ligand and Their Performance in the Catalytic Hydroamination/Cyclization of Aminoalkenes
Authors of publication	Ge, Shaozhong; Meetsma, Auke; Hessen, Bart
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	20
Pages of publication	5339
a	9.5975 ± 0.0009 Å
b	9.7793 ± 0.0009 Å
c	18.7475 ± 0.0018 Å
α	100.653 ± 0.0016°
β	96.5794 ± 0.0017°
γ	106.247 ± 0.0016°
Cell volume	1634.2 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178609 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/20.	4072040.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4072040.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072040.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072040.cif
44193	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072040 via cif-deposit CGI script.	4072040.cif