Crystallography Open Database

Information card for entry 7710912

Preview

Coordinates	7710912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H88.5 N19.5 O22 Zn2
Calculated formula	C90 H54 N12 Zn2
SMILES	[Zn]12345[n]6c(c7[n]1cc(cc7)c1cc(C#C)c(c7c[n]8[Zn]9%10([n]%11cc(c%12cc(c(c%13ccc([n]4c%13)c4[n]2cccc4)cc%12C#C)C#C)ccc%11c2[n]%10cccc2)([n]2c(c4[n]9cccc4)ccc(c4cc(c(cc4C#C)c4c[n]3c(c3[n]5cccc3)cc4)C#C)c2)[n]2c(c8cc7)cccc2)cc1C#C)cccc6
Title of publication	Sterics and metal-ion radius control the self-assembly of [M2L3] helicates
Authors of publication	Siddique, Rashid G.; Arachchige, Kasun; AL-Fayaad, Hydar; McMurtrie, John C.; Clegg, Jack Kay
Journal of publication	Dalton Transactions
Year of publication	2022
a	32.06 ± 0.006 Å
b	15.235 ± 0.003 Å
c	45.929 ± 0.009 Å
α	90°
β	90.67 ± 0.03°
γ	90°
Cell volume	22432 ± 8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1654
Residual factor for significantly intense reflections	0.1482
Weighted residual factors for significantly intense reflections	0.399
Weighted residual factors for all reflections included in the refinement	0.4126
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7710912.cif
277061	2022-08-04	cif/ Adding structures of 7710912, 7710913 via cif-deposit CGI script.	7710912.cif