Crystallography Open Database

Information card for entry 7060264

Preview

Coordinates	7060264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H47 Cl4.83 N6 O4 Zn2.91
Calculated formula	C31 H47 Cl4.8298 N6 O4 Zn2.9149
Title of publication	A combined experimental and theoretical rationalization of an unusual zinc(ii)-mediated conversion of 18-membered Schiff-base macrocycles to 18-membered imine‒amine macrocycles with imidazolidine side rings: an investigation of their bio-relevant catalytic activities
Authors of publication	Chakraborty, Tonmoy; Mukherjee, Somali; Parveen, Rumana; Chandra, Arpita; Samanta, Debabrata; Das, Debasis
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	5
Pages of publication	2550 - 2562
a	10.567 ± 0.004 Å
b	14.026 ± 0.006 Å
c	14.576 ± 0.007 Å
α	63.574 ± 0.009°
β	80.575 ± 0.009°
γ	85.045 ± 0.009°
Cell volume	1908.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.35 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
262680 (current)	2021-03-05	cif/ Updating files of 7060264, 7060265 Original log message: Adding full bibliography for 7060264--7060265.cif.	7060264.cif
260877	2021-01-09	cif/ Adding structures of 7060264, 7060265 via cif-deposit CGI script.	7060264.cif