Crystallography Open Database

Information card for entry 8000509

Preview

Coordinates	8000509.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1
Formula	C56 H66 Fe N4 O12
Calculated formula	C56 H61 Fe N5 O11
SMILES	[Fe]12345678([cH]9[cH]7[cH]5[cH]2[c]69C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)[cH]2[cH]8[c]1(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[cH]4[cH]32.O.O1CCCC1.O1CCCC1.O
Title of publication	Water-Mediated Folding Behaviors and Chiroptical Inversion of Ferrocene-Conjugated Dipeptides
Authors of publication	Liu, Bingyu; Hao, Aiyou; Xing, Pengyao
Journal of publication	The Journal of Physical Chemistry Letters
Year of publication	2021
Pages of publication	6190 - 6196
a	12.1314 ± 0.0007 Å
b	12.1865 ± 0.0008 Å
c	12.2183 ± 0.0007 Å
α	62.882 ± 0.006°
β	85.647 ± 0.005°
γ	61.341 ± 0.006°
Cell volume	1387.1 ± 0.2 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2308
Weighted residual factors for all reflections included in the refinement	0.2408
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
299426 (current)	2025-04-28	cif/8: Fixing Z values and formulae	8000509.cif
266818	2021-07-01	cif/ Adding structures of 8000509 via cif-deposit CGI script.	8000509.cif