Crystallography Open Database

Information card for entry 7118660

Preview

Coordinates	7118660.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-bromo-10-azacorrole
Formula	C45 H39.5 Br1.5 Cl2 N5 Ni
Calculated formula	C45 H39.443 Br1.557 Cl2 N5 Ni
Title of publication	The synthesis of Ni(II) and Al(III) 10-azacorroles through coordination-induced cyclisation involving 1,2-migration.
Authors of publication	Omori, Hiroto; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	17
Pages of publication	3540 - 3543
a	16.489 ± 0.002 Å
b	20.454 ± 0.003 Å
c	12.894 ± 0.002 Å
α	90°
β	111.783 ± 0.004°
γ	90°
Cell volume	4038.2 ± 1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1568
Residual factor for significantly intense reflections	0.0978
Weighted residual factors for significantly intense reflections	0.2854
Weighted residual factors for all reflections included in the refinement	0.3347
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
177708 (current)	2016-03-05	cif/ Updating files of 7118659, 7118660 Original log message: Adding full bibliography for 7118659--7118660.cif.	7118660.cif
175192	2016-01-28	cif/ Adding structures of 7118659, 7118660 via cif-deposit CGI script.	7118660.cif