Crystallography Open Database

Information card for entry 7224512

Preview

Coordinates	7224512.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrakisvinylpyridine bisisothiocyanato nickel(II) diindene
Formula	C48 H44 N6 Ni S2
Calculated formula	C48 H44 N6 Ni S2
SMILES	[Ni](N=C=S)(N=C=S)([n]1ccc(cc1)C=C)([n]1ccc(cc1)C=C)([n]1ccc(cc1)C=C)[n]1ccc(cc1)C=C.C1C=Cc2ccccc12.C1C=Cc2ccccc12
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	16.9052 ± 0.0011 Å
b	15.7416 ± 0.001 Å
c	16.3948 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4362.9 ± 0.5 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	0.0402
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7224512.cif
177619	2016-03-05	cif/ Adding structures of 7224512, 7224513, 7224514, 7224515, 7224516, 7224517, 7224518, 7224519, 7224520 via cif-deposit CGI script.	7224512.cif