Crystallography Open Database

Information card for entry 4072356

Preview

Coordinates	4072356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H28 N4 O8 Si
Calculated formula	C40 H28 N4 O8 Si
SMILES	[Si](Oc1c(NC(=O)N2C(=O)Oc3ccccc23)cccc1)(Oc1c(NC(=O)N2C(=O)Oc3ccccc23)cccc1)(c1ccccc1)c1ccccc1
Title of publication	Ring Opening of Organosilicon-Substituted Benzoxazolinone: A Convenient Route to Chelating Ureato and Carbamido Ligands
Authors of publication	Wagler, Jörg; Hill, Anthony F.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	24
Pages of publication	6579
a	9.8419 ± 0.0001 Å
b	12.6734 ± 0.0003 Å
c	13.8628 ± 0.0002 Å
α	85.201 ± 0.001°
β	75.716 ± 0.001°
γ	87.212 ± 0.001°
Cell volume	1669.08 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0643
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4072356.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072356.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072356.cif
44369	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072356 via cif-deposit CGI script.	4072356.cif