Crystallography Open Database

Information card for entry 7029399

Preview

Coordinates	7029399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 F3 N2 Ni O2
Calculated formula	C28 H29 F3 N2 Ni O2
SMILES	[Ni]1234(OC(=O)C(F)(F)F)([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Anion exchange in [Ni(η(5)-C5H4R)(Cl)(NHC)]. Counterion effect on the structure and catalytic activity.
Authors of publication	Buchowicz, Włodzimierz; Banach, Lukasz; Conder, Joanna; Guńka, Piotr A; Kubicki, Dominik; Buchalski, Piotr
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	15
Pages of publication	5847 - 5857
a	7.9276 ± 0.0003 Å
b	9.6611 ± 0.0005 Å
c	20.5983 ± 0.0008 Å
α	78.742 ± 0.004°
β	89.7 ± 0.003°
γ	69.643 ± 0.004°
Cell volume	1447.24 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029399.cif
108293	2014-03-30	cif/ Adding structures of 7029398, 7029399, 7029400, 7029401 via cif-deposit CGI script.	7029399.cif