Crystallography Open Database

Information card for entry 7131606

Preview

Coordinates	7131606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H86 Cl3 N9 O18 Zn2
Calculated formula	C88 H86 Cl3 N9 O18 Zn2
SMILES	[Zn]123(OC(=O)[C@H](OC)c4ccccc4)[N](Cc4[n]1c(ccc4)c1c4ccccc4cc4ccccc14)(Cc1[n]2cccc1)Cc1[n]3cccc1.[Zn]123(OC(=O)[C@H](OC)c4ccccc4)[N](Cc4[n]1c(ccc4)c1c4ccccc4cc4ccccc14)(Cc1[n]2cccc1)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[NH+](CC)(CC)CC
Title of publication	Fluorescence detected circular dichroism (FDCD) of a stereodynamic probe.
Authors of publication	Penasa, Roberto; Begato, Federico; Licini, Giulia; Wurst, Klaus; Abbate, Sergio; Longhi, Giovanna; Zonta, Cristiano
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	44
Pages of publication	6714 - 6717
a	11.0621 ± 0.0006 Å
b	13.6834 ± 0.0007 Å
c	15.7489 ± 0.0008 Å
α	77.7324 ± 0.0008°
β	71.3068 ± 0.0014°
γ	68.6923 ± 0.0013°
Cell volume	2091.27 ± 0.19 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
284168 (current)	2023-06-05	cif/ Updating files of 7131606 Original log message: Adding full bibliography for 7131606.cif.	7131606.cif
282995	2023-05-05	cif/ Adding structures of 7131606 via cif-deposit CGI script.	7131606.cif