Crystallography Open Database

Information card for entry 7224514

Preview

Coordinates	7224514.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrakisvinylpyridine bisisothiocyanato nickel(II) diazulene
Formula	C50 H44 N6 Ni S2
Calculated formula	C50 H44 N6 Ni S2
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	16.7378 ± 0.0012 Å
b	16.1297 ± 0.0012 Å
c	16.4588 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4443.5 ± 0.6 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	0.0351
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
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.	7224514.cif
177619	2016-03-05	cif/ Adding structures of 7224512, 7224513, 7224514, 7224515, 7224516, 7224517, 7224518, 7224519, 7224520 via cif-deposit CGI script.	7224514.cif