Crystallography Open Database

Information card for entry 7237739

Preview

Coordinates	7237739.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BPY[Ni(dmit)2]6(CH3CN)3
Formula	C54 H21 N5 Ni6 S60
Calculated formula	C54 H21 N5 Ni6 S60
Title of publication	A possibly highly conducting state in an optically excited molecular crystal
Authors of publication	Naito, Toshio; Karasudani, Tomoaki; Yamamoto, Ryoma; Zhang, Ming Yang; Yamamoto, Takashi
Journal of publication	Journal of Materials Chemistry C
Year of publication	2019
Journal volume	7
Journal issue	30
Pages of publication	9175
a	13.493 ± 0.0003 Å
b	18.9594 ± 0.0004 Å
c	19.969 ± 0.0004 Å
α	94.38 ± 0.007°
β	99.819 ± 0.007°
γ	91.961 ± 0.007°
Cell volume	5013.1 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1421
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	0.757
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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