Crystallography Open Database

Information card for entry 7036832

Preview

Coordinates	7036832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H80 N12 O17 S4 Zn5
Calculated formula	C54 H74 N12 O14 S4 Zn5
Title of publication	Influence of para substituents in controlling photophysical behavior and different non-covalent weak interactions in zinc complexes of a phenol based "end-off" compartmental ligand.
Authors of publication	Chakraborty, Prateeti; Adhikary, Jaydeep; Samanta, Sugata; Majumder, Ishani; Massera, Chiara; Escudero, Daniel; Ghosh, Sanjib; Bauza, Antonio; Frontera, Antonio; Das, Debasis
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	46
Pages of publication	20032 - 20044
a	18.862 ± 0.005 Å
b	8.859 ± 0.003 Å
c	22.798 ± 0.006 Å
α	90°
β	111.291 ± 0.003°
γ	90°
Cell volume	3549.5 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1148
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2886
Weighted residual factors for all reflections included in the refinement	0.3027
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
171111 (current)	2015-12-09	cif/ Updating files of 7036832, 7036833, 7036834 Original log message: Adding full bibliography for 7036832--7036834.cif.	7036832.cif
164965	2015-10-10	cif/ Adding structures of 7036832, 7036833, 7036834 via cif-deposit CGI script.	7036832.cif