Crystallography Open Database

Information card for entry 7710913

Preview

Coordinates	7710913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H66 Cl4 Co2 N16 O16
Calculated formula	C90 H54 Co2 N12
SMILES	[Co]12345[n]6c(c7[n]5cccc7)ccc(c5c(cc(c(c5)C#C)c5ccc7[n]([Co]89([n]%10cc(c%11c(cc(c%12c[n]2c(c2[n]4cccc2)cc%12)c(C#C)c%11)C#C)ccc%10c2[n]8cccc2)([n]2cc(c4c(cc(c8c[n]1c(c1[n]3cccc1)cc8)c(C#C)c4)C#C)ccc2c1cccc[n]91)[n]1c7cccc1)c5)C#C)c6
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	13.876 ± 0.003 Å
b	40.319 ± 0.008 Å
c	33.407 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	18690 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.2101
Residual factor for significantly intense reflections	0.1468
Weighted residual factors for significantly intense reflections	0.3449
Weighted residual factors for all reflections included in the refinement	0.388
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
277061 (current)	2022-08-04	cif/ Adding structures of 7710912, 7710913 via cif-deposit CGI script.	7710913.cif