Crystallography Open Database

Information card for entry 7031731

Preview

Coordinates	7031731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 N2 Ni O2 P
Calculated formula	C28 H35 N2 Ni O2 P
SMILES	[Ni]1234([P](C5CCCCN6CCC[N]1=C56)(c1ccccc1)c1ccccc1)OC(=O)C[C]2(=[C]3(C4)C)C
Title of publication	Nickelalactones with an allyl subunit - the effect of penta-coordination on structures and stability.
Authors of publication	Freund, Robert R. A.; Görls, Helmar; Langer, Jens
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	37
Pages of publication	13988 - 14000
a	13.8132 ± 0.0005 Å
b	12.2553 ± 0.0004 Å
c	14.968 ± 0.0004 Å
α	90°
β	97.186 ± 0.002°
γ	90°
Cell volume	2513.95 ± 0.14 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180023 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/17.	7031731.cif
123476	2014-09-08	cif/ Updating files of 7031730, 7031731, 7031732, 7031733, 7031734, 7031735, 7031736, 7031737 Original log message: Adding full bibliography for 7031730--7031737.cif.	7031731.cif
120765	2014-07-25	cif/ Adding structures of 7031730, 7031731, 7031732, 7031733, 7031734, 7031735, 7031736, 7031737 via cif-deposit CGI script.	7031731.cif