Crystallography Open Database

Information card for entry 1559070

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Coordinates	1559070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C640 H644 B24 Cd12 F96 N188 O4
Calculated formula	C480 H396 Cd12 N108 O4
SMILES	[Cd]12345[n]6c(cccc6)c6ccn(Cc7c(C)c8Cn9ccc%10c%11cccc[n]%11[Cd]%11%12%13([n]%14c(cccc%14)c%14ccn(Cc%15ccc(Cn%16ccc%17c%18cccc[n]%18[Cd]%18%19%20([n]%21c(cccc%21)c%21ccn(Cc%22c(c%23Cn%24ccc%25c%26cccc[n]%26[Cd]%26%27([n]%28c(cccc%28)c%28ccn(Cc%29ccc(Cn%30ccc(c%31cccc[n]4%31)[n]5%30)c4c%29cccc4)[n]%26%28)([n]%24%25)[n]4c(cccc4)c4ccn(Cc5ccc(Cn%24ccc%25c%26cccc[n]%26[Cd]%26%28([n]%29c(cccc%29)c%29ccn(Cc%30c(c%31Cn%32ccc%33c%34cccc[n]%34[Cd]%34%35%36([n]%37c(cccc%37)c%37ccn(Cc%38ccc(Cn%39ccc%40c%41cccc[n]%41[Cd]%41%42([n]%43c(cccc%43)c%43ccn(Cc(c7C)c8C)[n]%41%43)([n]7c(cccc7)c7ccn(Cc8ccc(Cn%41ccc%43c%44cccc[n]%44[Cd]%44%45([n]%46c(cccc%46)c%46ccn(Cc%47c(c(Cn%48ccc%49c%50cccc[n]%50[Cd]%50%51([n]%52c(cccc%52)c%52ccn(Cc%53ccc(Cn%54ccc(c%55cccc[n]%12%55)[n]%13%54)c%12c%53cccc%12)[n]%50%52)([n]%48%49)[n]%12c(cccc%12)c%12ccn(Cc%13ccc(Cn%48ccc(c%49cccc[n]%18%49)[n]%20%48)c%18c%13cccc%18)[n]%51%12)c(c(Cn%12ccc%13c%18cccc[n]%18[Cd]%18%20%48([n]%49c(cccc%49)c%49ccn(Cc%50ccc(Cn%51ccc%52c%53cccc[n]%53[Cd]%53%54([n]%55c(cccc%55)c%55ccn(Cc(c%23C)c%22C)[n]%53%55)([n]%22c(cccc%22)c%22ccn(Cc%23ccc(Cn%53ccc%55c%56cccc[n]%56[Cd]%56%57([n]%58c(cccc%58)c%58ccn(Cc(c%31C)c%30C)[n]%56%58)([n]%30c(cccc%30)c%30ccn(Cc%31ccc(Cn%56ccc(c%58cccc[n]%20%58)[n]%48%56)c%20c%31cccc%20)[n]%57%30)[n]%53%55)c%20c%23cccc%20)[n]%54%22)[n]%51%52)c%20c%50cccc%20)[n]%18%49)[n]%12%13)c%47C)C)C)[n]%44%46)([n]%12c(cccc%12)c%12ccn(Cc%13ccc(Cn%18ccc(c%20cccc[n]%35%20)[n]%36%18)c%18c%13cccc%18)[n]%45%12)[n]%41%43)c%12c8cccc%12)[n]%427)[n]%39%40)c7c%38cccc7)[n]%34%37)[n]%32%33)C)[n]%26%29)([n]%24%25)[n]7c(cccc7)c7ccn(Cc8ccc(Cn%12ccc(c%13cccc[n]1%13)[n]3%12)c1c8cccc1)[n]%287)c1c5cccc1)n%274)C)n%19%21)[n]%16%17)c1c%15cccc1)[n]%11%14)[n]9%10)[n]26.O.O.O.O
Title of publication	A family of diastereomeric dodecanuclear coordination cages based on inversion of chirality of individual triangular cyclic helicate faces
Authors of publication	Argent, Stephen P.; Jackson, Fiona C.; Chan, Ho Man; Meyrick, Sam; Taylor, Christopher G. P.; Ronson, Tanya K.; Rourke, Jonathan P.; Ward, Michael D.
Journal of publication	Chemical Science
Year of publication	2020
a	42.9589 ± 0.0006 Å
b	42.9589 ± 0.0006 Å
c	42.9589 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	79279.2 ± 1.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	196
Hermann-Mauguin space group symbol	F 2 3
Hall space group symbol	F 2 2 3
Residual factor for all reflections	0.1246
Residual factor for significantly intense reflections	0.1104
Weighted residual factors for significantly intense reflections	0.2944
Weighted residual factors for all reflections included in the refinement	0.3288
Goodness-of-fit parameter for all reflections included in the refinement	1.791
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
256370 (current)	2020-09-12	cif/ Adding structures of 1559070, 1559071, 1559072 via cif-deposit CGI script.	1559070.cif