Crystallography Open Database

Information card for entry 4518755

Preview

Coordinates	4518755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 F18 Fe2 N6 O13
Calculated formula	C72 H78 F18 Fe2 N6 O13
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)[O-])Cc1ccccc1.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)[O-])Cc1ccccc1.FC(F)(F)C(O)C(F)(F)F.FC(F)(F)C(O)C(F)(F)F.FC(F)(F)C(O)C(F)(F)F.O.O.[NH2+]1C[C@H]([NH2+]CC1)C
Title of publication	Self-Templated, Enantioselective Assembly of an Amyloid-like Dipeptide into Multifunctional Hierarchical Helical Arrays
Authors of publication	Wang, Yuefei; Li, Qing; Zhang, Jiaxing; Qi, Wei; You, Shengping; Su, Rongxin; He, Zhimin
Journal of publication	ACS Nano
Year of publication	2021
a	17.318 ± 0.004 Å
b	17.786 ± 0.004 Å
c	24.349 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7500 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265595 (current)	2021-05-29	cif/ Adding structures of 4518755 via cif-deposit CGI script.	4518755.cif