Crystallography Open Database

Information card for entry 8000431

Preview

Coordinates	8000431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 Cl2 Fe N2 O6
Calculated formula	C31 H30 Cl2 Fe N2 O6
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N[C@H](C(=O)O)Cc1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)N[C@H](C(=O)O)Cc1ccccc1.C(Cl)Cl
Title of publication	Self-Assembly of <i>N</i>-Terminal Aryl Amino Acids into Adaptive Single- and Double-Strand Helices.
Authors of publication	Zong, Zhaohui; Li, Peizhou; Hao, Aiyou; Xing, Pengyao
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Journal volume	11
Journal issue	10
Pages of publication	4147 - 4155
a	11.0155 ± 0.0002 Å
b	12.3587 ± 0.0003 Å
c	22.5754 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3073.35 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1411
Residual factor for significantly intense reflections	0.1365
Weighted residual factors for significantly intense reflections	0.3295
Weighted residual factors for all reflections included in the refinement	0.3326
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252623 (current)	2020-06-04	cif/ Updating files of 8000429, 8000430, 8000431, 8000432 Original log message: Adding full bibliography for 8000429--8000432.cif.	8000431.cif
251936	2020-05-10	cif/ Adding structures of 8000431 via cif-deposit CGI script.	8000431.cif