Crystallography Open Database

Information card for entry 8000432

Preview

Coordinates	8000432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl2 Fe N O3
Calculated formula	C21 H21 Cl2 Fe N O3
SMILES	[Fe]12345678([c]9(C(=O)N[C@H](C(=O)O)Cc%10ccccc%10)[cH]1[cH]3[cH]4[cH]29)[cH]1[cH]5[cH]8[cH]7[cH]61.ClCCl
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	9.6682 ± 0.0001 Å
b	15.8378 ± 0.0002 Å
c	26.3801 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4039.4 ± 0.08 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
252623 (current)	2020-06-04	cif/ Updating files of 8000429, 8000430, 8000431, 8000432 Original log message: Adding full bibliography for 8000429--8000432.cif.	8000432.cif
251937	2020-05-10	cif/ Adding structures of 8000432 via cif-deposit CGI script.	8000432.cif