Crystallography Open Database

Information card for entry 4121669

Preview

Coordinates	4121669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Ni
Calculated formula	C13 H14 Ni
SMILES	[Ni]123456789[c]%10([cH]1[cH]8[cH]3[cH]4%10)CCC[c]17[cH]2[cH]9[cH]5[cH]61
Title of publication	Ring-opening polymerization of a strained [3]nickelocenophane: a route to polynickelocenes, a class of s = 1 metallopolymers.
Authors of publication	Baljak, Sladjana; Russell, Andrew D.; Binding, Samantha C.; Haddow, Mairi F.; O'Hare, Dermot; Manners, Ian
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	16
Pages of publication	5864 - 5867
a	10.0441 ± 0.0015 Å
b	7.5267 ± 0.0012 Å
c	13.403 ± 0.002 Å
α	90°
β	99.133 ± 0.006°
γ	90°
Cell volume	1000.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0307
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121669.cif
112731	2014-05-04	cif/ Updating files of 4121669, 4121670 Original log message: Adding full bibliography for 4121669--4121670.cif.	4121669.cif
109220	2014-04-10	cif/ Adding structures of 4121669 via cif-deposit CGI script.	4121669.cif