Crystallography Open Database

Information card for entry 4113911

Preview

Coordinates	4113911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C238 H126 B4 Cl4 F96 N4 Pd8
Calculated formula	C238 H124 B4 Cl4 F96 N4 Pd8
SMILES	[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[cH]12[cH]3[cH]4[c]56[c]78[cH]9[cH]%10[cH](c%11cccc(c7%11)c7c5c1ccc7)[Pd]15%10([N]#CC)[cH]7[cH]%10[c]%11%12[c]%13%14[cH]%15[cH]%16[cH](c%17cccc(c%18cccc([cH]17)c%11%18)c%14%17)[Pd]23%16([N]#CC)[Pd]46%13%15[Pd]895%10%12.c1c2cccc3c2c(c2cccc4cccc3c24)cc1.ClCCl.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[cH]12[cH]3[cH]4[c]56c7c(c8cccc9[cH]%10[cH]%11[cH]%12[c]5(c89)[Pd]589%12[c]%12%13c%14c([cH]%15[cH]([cH]5%13)[Pd]%10%119%15[N]#CC)cccc%14c5cccc9[cH]%10[cH]%11[cH]%13[c]%12(c59)[Pd]468%13[Pd]23%10%11[N]#CC)cccc17.ClCCl
Title of publication	Perylene-Tetrapalladium Sandwich Complexes
Authors of publication	Tetsuro Murahashi; Tomohito Uemura; Hideo Kurosawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8436 - 8437
a	17.6632 ± 0.0001 Å
b	19.481 ± 0.0001 Å
c	19.6861 ± 0.0003 Å
α	91.886 ± 0.001°
β	113.958 ± 0.001°
γ	113.924 ± 0.0008°
Cell volume	5497.91 ± 0.12 Å³
Cell temperature	223.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4113911.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113911.cif
67186	2012-09-19	cif/ Adding structures of 4113911 via cif-deposit CGI script.	4113911.cif