Crystallography Open Database

Information card for entry 1547693

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Coordinates	1547693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C212 H181 N8 O34 Pd2 S16
Calculated formula	C212 H181 N8 O34 Pd2 S16
SMILES	[Pd]123[n]4cccc(c4)c4c5c(c(c6ccccc46)c4c(c(c(c(c6c7ccccc7c(c7ccc[n]([Pd]([n]8cccc(c8)c8c9c(c(c%10ccccc8%10)c8c(c(c(c(c%10c%11ccccc%11c(c%11ccc[n]1c%11)c1c%10cccc1)c8)OCCOC)OCCOC)OCCOC)cccc9)([n]1cccc(c1)c1c8c(c(c9ccccc19)c1c(c(c(c(c9c%10ccccc%10c(c%10ccc[n]2c%10)c2c9cccc2)c1)OCCOC)OCCOC)OCCOC)cccc8)[n]1cccc(c1)c1c2c(c(c8ccccc18)c1c(c(c(c(c8c9ccccc9c(c9ccc[n]3c9)c3c8cccc3)c1)OCCOC)OCCOC)OCCOC)cccc2)c7)c1c6cccc1)c4)OCCOC)OCCOC)OCCOC)cccc5.S1SSSSSSS1.S1SSSSSSS1.O.O.O.O.O.O.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	21.7593 ± 0.0011 Å
b	33.6872 ± 0.0016 Å
c	28.3246 ± 0.0014 Å
α	90°
β	92.856 ± 0.003°
γ	90°
Cell volume	20736.4 ± 1.8 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1955
Residual factor for significantly intense reflections	0.1355
Weighted residual factors for significantly intense reflections	0.3575
Weighted residual factors for all reflections included in the refinement	0.4022
Goodness-of-fit parameter for all reflections included in the refinement	1.334
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202056 (current)	2017-10-17	cif/ Adding structures of 1547693 via cif-deposit CGI script.	1547693.cif