Crystallography Open Database

Information card for entry 7224513

Preview

Coordinates	7224513.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrakisvinylpyridine bisisothiocyanato nickel(II) dinaphthalene
Formula	C50 H44 N6 Ni S2
Calculated formula	C50 H44 N6 Ni S2
SMILES	[Ni]([n]1ccc(cc1)C=C)([n]1ccc(cc1)C=C)([n]1ccc(cc1)C=C)([n]1ccc(cc1)C=C)(N=C=S)N=C=S.c1cccc2ccccc12.c1cccc2ccccc12
Title of publication	Werner clathrate formation with polyaromatic hydrocarbons: comparison of different crystallisation methods
Authors of publication	Wicht, Merrill M.; Su, Hong; Báthori, Nikoletta B.; Nassimbeni, Luigi R.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	2509
a	16.8137 ± 0.0018 Å
b	16.1198 ± 0.0019 Å
c	16.3865 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4441.3 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
181625 (current)	2016-04-05	cif/ Updating files of 7224512, 7224513, 7224514, 7224515, 7224516, 7224517, 7224518, 7224519, 7224520 Original log message: Adding full bibliography for 7224512--7224520.cif.	7224513.cif
177619	2016-03-05	cif/ Adding structures of 7224512, 7224513, 7224514, 7224515, 7224516, 7224517, 7224518, 7224519, 7224520 via cif-deposit CGI script.	7224513.cif