Crystallography Open Database

Information card for entry 7057749

Preview

Coordinates	7057749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54.5 H56 N8 O2
Calculated formula	C54.5 H56 N8 O2
Title of publication	Synthesis of a tethered dibenzotetramethyltetraaza[14]annulene macrocycle and the di-nickel(ii) derivative
Authors of publication	Dey, Soumyajit; Dewey, Jacob R.; Wayland, Bradford B.; Zdilla, Michael J.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	24
Pages of publication	19369
a	11.74 ± 0.02 Å
b	14.45 ± 0.03 Å
c	15.4 ± 0.03 Å
α	62.5 ± 0.05°
β	82.9 ± 0.03°
γ	73.44 ± 0.03°
Cell volume	2221 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1988
Residual factor for significantly intense reflections	0.0875
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2453
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
230177 (current)	2019-11-17	cif/ Updating files of 7057749 Original log message: Adding full bibliography for 7057749.cif.	7057749.cif
211098	2018-09-21	cif/ Adding structures of 7057749 via cif-deposit CGI script.	7057749.cif