Crystallography Open Database

Information card for entry 4084630

Preview

Coordinates	4084630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H42 Br2 Ni O2 P2
Calculated formula	C26 H42 Br2 Ni O2 P2
SMILES	Br[Ni](Br)([P](Oc1ccc(cc1)C)(C(C)C)C(C)C)[P](Oc1ccc(C)cc1)(C(C)C)C(C)C
Title of publication	Ortho Derivatization of Phenols through C‒H Nickelation: Synthesis, Characterization, and Reactivities of Ortho-Nickelated Phosphinite Complexes
Authors of publication	Vabre, Boris; Deschamps, Félix; Zargarian, Davit
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6623
a	8.4814 ± 0.0001 Å
b	20.749 ± 0.002 Å
c	17.7094 ± 0.0002 Å
α	90°
β	107.973 ± 0.001°
γ	90°
Cell volume	2964.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
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	0.0202
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178735 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/46.	4084630.cif
131428	2015-02-07	cif/ Updating files of 4084629, 4084630, 4084631, 4084632, 4084633, 4084634 Original log message: Adding full bibliography for 4084629--4084634.cif.	4084630.cif
126271	2014-11-05	cif/ Adding structures of 4084629, 4084630, 4084631, 4084632, 4084633, 4084634 via cif-deposit CGI script.	4084630.cif