Crystallography Open Database

Information card for entry 8000508

Preview

Coordinates	8000508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 Fe N4 O8
Calculated formula	C34 H34 Fe N4 O8
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	12.6429 ± 0.0003 Å
b	12.1175 ± 0.0002 Å
c	11.3048 ± 0.0003 Å
α	90°
β	113.733 ± 0.003°
γ	90°
Cell volume	1585.43 ± 0.07 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/8000508.html