Crystallography Open Database

Information card for entry 4120085

4120084 << 4120085 >> 4120086

Preview

Coordinates	4120085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C216 H160 Fe4 N8 O68 P8 Pt4 S8
Calculated formula	C216 H160 Fe4 N8 O68 P8 Pt4 S8
SMILES	C12=C3c4ccccc4C(c4ccccc34)=C3SC4=C(S3)c3cc[n](cc3)[Pt]3([n]5ccc(C6=C(c7cc[n](cc7)[Pt]7([n]8ccc4cc8)[P]([c]48[cH]9[cH]%10[cH]%11[cH]4[Fe]4%12%13%1489%10%11[c]8([P]7(c7ccccc7)c7ccccc7)[cH]4[cH]%12[cH]%13[cH]%148)(c4ccccc4)c4ccccc4)SC(=C4c7ccccc7C(c7ccccc47)=C4SC7=C(S4)c4cc[n]([Pt]8([n]9ccc(C(=C(S2)c2cc[n](cc2)[Pt]2([n]%10ccc7cc%10)[P]([c]7%10[cH]%11[cH]%12[cH]%13[cH]7[Fe]7%14%15%16%10%11%12%13[c]%10([P]2(c2ccccc2)c2ccccc2)[cH]7[cH]%14[cH]%15[cH]%16%10)(c2ccccc2)c2ccccc2)S1)cc9)[P]([c]12[cH]7[cH]9[cH]%10[cH]1[Fe]1%11%12%13279%10[c]2([cH]1[cH]%11[cH]%12[cH]%132)[P]8(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc4)S6)cc5)[P]([c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([P]3(c3ccccc3)c3ccccc3)[cH]1[cH]7[cH]8[cH]92)(c1ccccc1)c1ccccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Self-Assembled Containers Based on Extended Tetrathiafulvalene
Authors of publication	Sébastien Bivaud; Sébastien Goeb; Vincent Croué; Paul I. Dron; Magali Allain; Marc Sallé
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10018 - 10021
a	20.05 ± 0.007 Å
b	23.801 ± 0.001 Å
c	29.706 ± 0.005 Å
α	90°
β	109.59 ± 0.02°
γ	90°
Cell volume	13355 ± 5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	8
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	0.4583
Residual factor for significantly intense reflections	0.1559
Weighted residual factors for significantly intense reflections	0.349
Weighted residual factors for all reflections included in the refinement	0.5275
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation probe	x-ray
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
178977 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00.	4120085.cif
105624	2014-03-12	cif/ Adding structures of 4120085 via cif-deposit CGI script.	4120085.cif