Crystallography Open Database

Information card for entry 1508099

Preview

Coordinates	1508099.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C132 H160 N48 O36 Pd6 S16
Calculated formula	C132 H160 N48 O36 Pd6 S16
SMILES	[Pd]12([n]3ccc(cc3)c3nc4nc(n3)c3cc[n]([Pd]5([n]6ccc(cc6)c6nc7nc(n6)c6cc[n]([Pd]8([n]9ccc(cc9)c9nc(nc(n9)c9cc[n]([Pd]%10([n]%11ccc(cc%11)c%11nc(nc(n%11)c%11cc[n]2cc%11)c2cc[n]([Pd]%11([n]%12ccc7cc%12)[N](C)(C)CC[N]%11(C)C)cc2)[N](CC[N]%10(C)C)(C)C)cc9)c2cc[n]([Pd]7([n]9ccc4cc9)[N](C)(C)CC[N]7(C)C)cc2)[N](CC[N]8(C)C)(C)C)cc6)[N](CC[N]5(C)C)(C)C)cc3)[N](CC[N]1(C)C)(C)C.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
Title of publication	Networked molecular cages as crystalline sponges for fullerenes and other guests.
Authors of publication	Inokuma, Yasuhide; Arai, Tatsuhiko; Fujita, Makoto
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	9
Pages of publication	780 - 783
a	27.886 ± 0.004 Å
b	27.886 ± 0.004 Å
c	30.086 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	23396 ± 6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508099.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508099.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508099.cif
62645	2012-07-09	cif/ Adding structures of 1508099 via cif-deposit CGI script.	1508099.cif