Crystallography Open Database

Information card for entry 4102402

Preview

Coordinates	4102402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C524 H534 Cu4 F24 N52 O30 P4 Zn2
Calculated formula	C524 H534 Cu4 F24 N52 O30 P4 Zn2
SMILES	c12ccc(cc2)c2[n]3c4c5c6ccc(c7ccc(cc7)OCCOCCOCCOCCOCCO1)[n]5[Cu]13[n]3c5ccc7c(c5ccc3c3ccc(c[n]13)c1cn(CCCOc3ccc(cc3)C(c3ccc(cc3)C(C)(C)C)(c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)nn1)ccc1c3ccc(c[n]3[Cu]3([n]5c8c9c%10c(nc%11c(cc%12c(c%11)nc%11c%13C(=c%14ccc%15C(=c%16c%17c(c%18=C(c%19ccc%20=C(c(c%11n%12)n%13[Zn]([OH2])(n%16%18)([n]%14%15)[n]%19%20)c%11cc(cc(c%11)C(C)(C)C)C(C)(C)C)c%11cc(cc(c%11)C(C)(C)C)C(C)(C)C)nc%11cc%12c(cc%11n%17)nc%11c%13c%14c%15c(c%11n%12)ccc%11c%12ccc(cc%12)OCCOCCOCCOCCOCCOc%12ccc(cc%12)c(cc%13)[n]%14[Cu]%12([n]%15%11)[n]%11c%13ccc%14c(c%13ccc%11c%11ccc(c[n]%12%11)c%11cn(CCCOc%12ccc(cc%12)C(c%12ccc(cc%12)C(C)(C)C)(c%12ccc(cc%12)C(C)(C)C)c%12ccc(cc%12)C(C)(C)C)nn%11)ccc%11c%12ccc(c[n]%12[Cu]%12([n]%13c%15c%16c%17c(nc%18cc%19c(cc%18n%17)nc%17c%18=C(c%20ccc%21C(=c%22c%23c(c%24C(=c%25ccc%26=C(c(c%17n%19)[n]%18[Zn]([OH2])([n]%22%24)(n%25%26)n%20%21)c%17cc(cc(c%17)C(C)(C)C)C(C)(C)C)c%17cc(cc(c%17)C(C)(C)C)C(C)(C)C)nc%17cc%18c(cc%17n%23)nc(c6n%18)c4cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2c%15[n]%12c(c4ccc(cc4)OCCOCCOCCOCCOCCOc4ccc(c%13cc%16)cc4)cc2)[n]%14%11)c2cn(CCCOc4ccc(cc4)C(c4ccc(cc4)C(C)(C)C)(c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)nn2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)n%10)c2c8[n]3c(c3ccc(cc3)OCCOCCOCCOCCOCCOc3ccc(c5cc9)cc3)cc2)[n]71)c1cn(CCCOc2ccc(cc2)C(c2ccc(cc2)C(C)(C)C)(c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)nn1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Templated Synthesis of Cyclic [4]Rotaxanes Consisting of Two Stiff Rods Threaded through Two Bis-macrocycles with a Large and Rigid Central Plate as Spacer
Authors of publication	Jean-Paul Collin; Fabien Durola; Julien Frey; Valérie Heitz; Felipe Reviriego; Jean-Pierre Sauvage; Yann Trolez; Kari Rissanen
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	6840 - 6850
a	15.9812 ± 0.0019 Å
b	27.908 ± 0.004 Å
c	34.355 ± 0.004 Å
α	70.843 ± 0.005°
β	79.695 ± 0.006°
γ	73.704 ± 0.006°
Cell volume	13829 ± 3 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2505
Residual factor for significantly intense reflections	0.122
Weighted residual factors for significantly intense reflections	0.3031
Weighted residual factors for all reflections included in the refinement	0.357
Goodness-of-fit parameter for all reflections included in the refinement	0.821
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178770 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/24.	4102402.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102402.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102402.cif
25275	2011-09-10	../uploads/cif-deposit/cod/cif Adding structures of 4102402 via cif-deposit CGI script.	4102402.cif