Crystallography Open Database

Information card for entry 4070483

Preview

Coordinates	4070483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Br N2 Ni
Calculated formula	C17 H15 Br N2 Ni
SMILES	Br[Ni]1(c2c(c3[n]1cccc3)cccc2)[n]1ccccc1C
Title of publication	Oxidatively Induced Carbon−Halogen Bond-Forming Reactions at Nickel
Authors of publication	Higgs, Andrew T.; Zinn, Paul J.; Simmons, Sarah J.; Sanford, Melanie S.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	21
Pages of publication	6142
a	10.8906 ± 0.0009 Å
b	16.2569 ± 0.0013 Å
c	8.5031 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1505.5 ± 0.2 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0165
Residual factor for significantly intense reflections	0.0162
Weighted residual factors for significantly intense reflections	0.0422
Weighted residual factors for all reflections included in the refinement	0.0423
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178593 (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 4/07/04.	4070483.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4070483.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070483.cif
40734	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4070483 via cif-deposit CGI script.	4070483.cif