Crystallography Open Database

Information card for entry 4127270

Preview

Coordinates	4127270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H100 N36 Ni8 O48.5
Calculated formula	C48 H100 N36 Ni8 O48.5
Title of publication	Formation of Giant and Small Cyclic Complexes from a Flexible Tripeptide Ligand Controlled by Metal Coordination and Hydrogen Bonds.
Authors of publication	Miyake, Ryosuke; Ando, Akira; Ueno, Manami; Muraoka, Takahiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	22
Pages of publication	8675 - 8679
a	10.769 ± 0.002 Å
b	42.392 ± 0.009 Å
c	21.858 ± 0.005 Å
α	90°
β	92.984 ± 0.003°
γ	90°
Cell volume	9965 ± 4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1135
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
223196 (current)	2019-11-04	cif/ Updating files of 4127270 Original log message: Adding full bibliography for 4127270.cif.	4127270.cif
215304	2019-05-19	cif/ Adding structures of 4127270 via cif-deposit CGI script.	4127270.cif