Crystallography Open Database

Information card for entry 7029401

Preview

Coordinates	7029401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N3 Ni O3
Calculated formula	C26 H29 N3 Ni O3
SMILES	[Ni]1234(ON(=O)=O)([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	17.6218 ± 0.0003 Å
b	12.2104 ± 0.0003 Å
c	22.7534 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4895.83 ± 0.17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180000 (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 7/02/94.	7029401.cif
108293	2014-03-30	cif/ Adding structures of 7029398, 7029399, 7029400, 7029401 via cif-deposit CGI script.	7029401.cif