Crystallography Open Database

Information card for entry 4077303

Preview

Coordinates	4077303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 Br F3 Ni O2 P2
Calculated formula	C45 H39 Br F3 Ni O2 P2
SMILES	[Ni]1(C(=C(c2c(cccc2)C[P]1(c1ccccc1)c1ccccc1)C(F)(F)F)C(=O)OCC)(Br)[P](c1ccccc1)(Cc1ccccc1)Cc1ccccc1
Title of publication	Regioselectivities of the Insertion Reactions of Unsymmetrical Alkynes with the Nickelacycles [NiBr(C6H4CH2PPh2-2)(L)] (L = Tertiary Phosphine)
Authors of publication	Edwards, Alison J.; Macgregor, Stuart A.; Rae, A. David; Wenger, Eric; Willis, Anthony C.
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	13
Pages of publication	2864
a	27.914 ± 0.002 Å
b	15.4458 ± 0.001 Å
c	18.9929 ± 0.0012 Å
α	90°
β	99.506 ± 0.004°
γ	90°
Cell volume	8076.4 ± 0.9 Å³
Cell temperature	200 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	0.8975
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4077303.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077303.cif
87351	2013-08-12	smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4	4077303.cif
54282	2012-04-24	cif/ Adding structures of 4077299, 4077300, 4077301, 4077302, 4077303 via cif-deposit CGI script.	4077303.cif