Crystallography Open Database

Information card for entry 4125454

Preview

Coordinates	4125454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H55 F6 N5 O15 Rh2 S2
Calculated formula	C45 H55 F6 N5 O15 Rh2 S2
SMILES	[Rh]12345([O]=C6N(O1)C(=O)c1c7c6ccc6c7c(cc1)C(=O)N1O[Rh]789%10([O]=C61)([O]=CN(C)C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)([O]=CN(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.C(=O)N(C)C
Title of publication	Stacking Interactions Induced Selective Conformation of Discrete Aromatic Arrays and Borromean Rings.
Authors of publication	Zhang, Long; Lin, Lin; Liu, Dong; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	4
Pages of publication	1653 - 1660
a	12.043 ± 0.005 Å
b	14.846 ± 0.006 Å
c	15.764 ± 0.007 Å
α	71.267 ± 0.007°
β	78.309 ± 0.007°
γ	78.41 ± 0.007°
Cell volume	2585.6 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1626
Residual factor for significantly intense reflections	0.1094
Weighted residual factors for significantly intense reflections	0.2769
Weighted residual factors for all reflections included in the refinement	0.3513
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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
193499 (current)	2017-03-04	cif/ Updating files of 4125454, 4125455, 4125456, 4125457, 4125458, 4125459, 4125460, 4125461 Original log message: Adding full bibliography for 4125454--4125461.cif.	4125454.cif
192527	2017-03-01	cif/ Adding structures of 4125454, 4125455, 4125456, 4125457, 4125458 via cif-deposit CGI script.	4125454.cif