Crystallography Open Database

Information card for entry 4334895

Preview

Coordinates	4334895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H81 Cl15 F6 N6 O6 Pt2 S5
Calculated formula	C77 H81 Cl15 F6 N6 O6 Pt2 S5
SMILES	c1(ccsc1c1ccc(c2c(ccs2)C#C[Pt]23[n]4ccc(cc4c4cc(cc(c5cc(cc[n]35)C(C)(C)C)[n]24)C(C)(C)C)C(C)(C)C)s1)C#C[Pt]12[n]3ccc(cc3c3cc(cc(c4cc(cc[n]24)C(C)(C)C)[n]13)C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	A Terthiophene-Containing Alkynylplatinum Terpyridine Pacman Complex: Controllable Folding/Unfolding Modulated by Weak Intermolecular Interactions
Authors of publication	Yang Cao; Michael O. Wolf; Brian O. Patrick
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5636 - 5638
a	15.0438 ± 0.0005 Å
b	35.6738 ± 0.0012 Å
c	17.2925 ± 0.0005 Å
α	90°
β	99.765 ± 0.001°
γ	90°
Cell volume	9145.9 ± 0.5 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 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	0.1127
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179451 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/48.	4334895.cif
100779	2014-02-07	cif/ Adding structures of 4334895 via cif-deposit CGI script.	4334895.cif