Crystallography Open Database

Information card for entry 7702167

Preview

Coordinates	7702167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C520 H328 N72 Zn12
Calculated formula	C520 H328 N72 Zn12
SMILES	[Zn]12345[n]6c(cc(cc6c6[n]1cccc6)c1ccc6c(c1)C1c7c8C6c6ccc(c9cc%10[n]%11c(c9)c9[n](cccc9)[Zn]9%12%11([n]%11c%10cccc%11)[n]%10c(cc(cc%10c%10[n]%12cccc%10)c%10ccc%11c(c%10)C%10c%12c%13C%11c%11ccc(c%14cc%15[n]%16c(c%14)c%14[n](cccc%14)[Zn]%14%17%16([n]%16c%15cccc%16)[n]%15c(cc(cc%15c%15[n]%14cccc%15)c%14ccc%15C%16c%18ccc%19c%20cc%21[n]%22[Zn]%23%24([n]%25c(cc(cc%25c%25[n]%24cccc%25)c%24ccc%25C%26c%27ccc(c%28cc%29[n]%30[Zn]%31%32([n]%33c(cc(cc%33c%33[n]%31cccc%33)c(cc8)c7)c7[n]%32cccc7)([n]7c%29cccc7)[n]7c(c%30c%28)cccc7)cc%27C(c%25c%24)c7c%26ccc(c8cc%24[n]%25c(c8)c8[n](cccc8)[Zn]8%26%25([n]%25c%24cccc%25)[n]%24c(cc(cc%24c%24[n]8cccc%24)c8ccc%24C%25c%27ccc%28c%29cc%30[n]%31[Zn]%32%33([n]%34c(cc(cc%34c%34[n]%33cccc%34)c%33ccc%34C%35c%36ccc(c%37cc([n]3c(c%37)c3[n]5cccc3)c3[n]4cccc3)cc%36C(c%34c%33)c3c%35ccc(c4cc5[n]%33c(c4)c4[n](cccc4)[Zn]4%34%33([n]%33c5cccc%33)[n]5c(cc(cc5c5[n]4cccc5)c4ccc5c(c4)C4c%33c(C5c5ccc(c%35cc%36[n]%37c(c%35)c%35[n](cccc%35)[Zn]%35%38%37([n]%37c%36cccc%37)[n]%36c(cc(cc%36c%36[n]%38cccc%36)c%36ccc%37C%38c%39ccc(c%40cc%41[n]%42[Zn]%43%44([n]%45c(cc(cc%45c%45[n]%43cccc%45)c%43ccc%25c(C(c%27c%28)c%24c8)c%43)c8[n]%44cccc8)([n]8c%41cccc8)[n]8c(c%42c%40)cccc8)cc%39C(c8c%38ccc(c%24cc%25[n]%27c(c%24)c%24[n](cccc%24)[Zn]%24%28%27([n]%27c(cc(cc%27c%27[n]%24cccc%27)c%24ccc%16c(C(c%18c%19)c%15c%14)c%24)c%14[n]%28cccc%14)[n]%14c%25cccc%14)c8)c%37c%36)c8[n]%35cccc8)cc45)ccc(c4cc5[n]8c(c4)c4[n](cccc4)[Zn]4%148([n]8c(cc(cc8c8[n]%14cccc8)c(cc%13)c%12)c8[n]4cccc8)[n]4c5cccc4)c%33)c4[n]%34cccc4)c3)c3[n]%32cccc3)([n]3c(c%31c%29)cccc3)[n]3c%30cccc3)c3[n]%26cccc3)c7)c3[n]%23cccc3)([n]3c(c%22c%20)cccc3)[n]3c%21cccc3)c3[n]%17cccc3)cc%10%11)c3[n]9cccc3)cc16)c1[n]2cccc1
Title of publication	Concentration dependent supramolecular interconversions of triptycene-based cubic, prismatic, and tetrahedral structures.
Authors of publication	Chakraborty, Sourav; Endres, Kevin J.; Bera, Ranajit; Wojtas, Lukasz; Moorefield, Charles N.; Saunders, Mary Jane; Das, Neeladri; Wesdemiotis, Chrys; Newkome, George R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	40
Pages of publication	14189 - 14194
a	60.721 ± 0.008 Å
b	60.721 ± 0.008 Å
c	60.721 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	223881 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	219
Hermann-Mauguin space group symbol	F -4 3 c
Hall space group symbol	F -4a 2 3
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0996
Weighted residual factors for significantly intense reflections	0.2558
Weighted residual factors for all reflections included in the refinement	0.2567
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.44281 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235687 (current)	2019-11-24	cif/ Adding structures of 7702167 via cif-deposit CGI script.	7702167.cif