Crystallography Open Database

Information card for entry 4129622

Preview

Coordinates	4129622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H86 F12 N4 O22 Rh4 S4
Calculated formula	C56 H86 F12 N4 O22 Rh4 S4
SMILES	c1[n]2[Rh]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([N]3C(c2c[n]2c1C1[N](=[O][Rh]4567([O]=1)([OH]C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C)[Rh]14562([c]2([c]1([c]4([c]5([c]62C)C)C)C)C)[OH]C)=[O][Rh]1245([O]=3)([OH]C)[c]3([c]5([c]4([c]2([c]13C)C)C)C)C)[OH]C.FC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)F.CO.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].CO
Title of publication	Rational Design of Polynuclear Organometallic Assemblies from a Simple Heteromultifunctional Ligand.
Authors of publication	Zhang, Long; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	42
Pages of publication	13670 - 13678
a	12.6919 ± 0.0009 Å
b	13.366 ± 0.0009 Å
c	22.7913 ± 0.0016 Å
α	90°
β	100.487 ± 0.001°
γ	90°
Cell volume	3801.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
240303 (current)	2019-11-25	cif/ Adding structures of 4129620, 4129621, 4129622, 4129623 via cif-deposit CGI script.	4129622.cif