Crystallography Open Database

Information card for entry 4072361

Preview

Coordinates	4072361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N4 Ni O2.5
Calculated formula	C11 H13 N4 Ni O2.5
SMILES	[Ni]12(N(C(=O)c3[n]2ccn3C)c2ccccc2O1)[NH3].O
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	17.4537 ± 0.0007 Å
b	16.9011 ± 0.0005 Å
c	9.6894 ± 0.0004 Å
α	90°
β	123.441 ± 0.002°
γ	90°
Cell volume	2385.07 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4072361.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072361.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072361.cif
44374	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072361 via cif-deposit CGI script.	4072361.cif