Crystallography Open Database

Information card for entry 1547694

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Coordinates	1547694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C212 H184 N12 O46 Pd2 S12
Calculated formula	C212 H184 N12 O46 Pd2 S12
SMILES	[Pd]123[n]4cccc(c4)c4c5c(c(c6ccccc46)c4c(OCCOC)c(OCCOC)c(OCCOC)c(c6c7ccccc7c(c7ccc[n]([Pd]([n]8cccc(c8)c8c9ccccc9c(c9ccccc89)c8c(OCCOC)c(OCCOC)c(OCCOC)c(c9c%10ccccc%10c(c%10ccc[n]2c%10)c2ccccc92)c8)([n]2cccc(c2)c2c8ccccc8c(c8ccccc28)c2c(OCCOC)c(OCCOC)c(OCCOC)c(c8c9c(cccc9)c(c9ccc[n]1c9)c1c8cccc1)c2)[n]1cc(c2c8c(c(c9ccccc29)c2c(OCCOC)c(OCCOC)c(OCCOC)c(c9c%10ccccc%10c(c%10ccc[n]3c%10)c3c9cccc3)c2)cccc8)ccc1)c7)c1c6cccc1)c4)cccc5.S1SSSSS1.S1SSSSS1.O.O=N(=O)[O-].O.O.O.O=N(=O)[O-].O.O=N(=O)[O-].O.O.O.O=N(=O)[O-].O.O
Title of publication	Exact mass analysis of sulfur clusters upon encapsulation by a polyaromatic capsular matrix
Authors of publication	Sho Matsuno; Masahiro Yamashina; Yoshihisa Sei; Munetaka Akita; Akiyoshi Kuzume; Kimihisa Yamamoto; Michito Yoshizawa
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	749
a	21.297 ± 0.002 Å
b	21.48 ± 0.002 Å
c	27.276 ± 0.003 Å
α	70.017 ± 0.001°
β	69.062 ± 0.001°
γ	61.468 ± 0.001°
Cell volume	10013.5 ± 1.7 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1988
Residual factor for significantly intense reflections	0.1346
Weighted residual factors for significantly intense reflections	0.3689
Weighted residual factors for all reflections included in the refinement	0.4282
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
202057 (current)	2017-10-17	cif/ Adding structures of 1547694 via cif-deposit CGI script.	1547694.cif