Crystallography Open Database

Information card for entry 7118659

Preview

Coordinates	7118659.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-mesityl-N,N-bis(alpha-bromodipyrrinyl)amine Cu(II)
Formula	C49 H51 Br2 Cu N5
Calculated formula	C49 H51 Br2 Cu N5
SMILES	Brc1ccc2C(=c3ccc4[n]3[Cu]3(n12)[n]1c(ccc1=C(c1ccc(Br)n31)c1c(cc(cc1C)C)C)N4Cc1ccccc1)c1c(cc(cc1C)C)C.CCCCCC
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	13.4817 ± 0.0009 Å
b	41.726 ± 0.002 Å
c	31.034 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	17458 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1351
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.1796
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
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.	7118659.cif
175192	2016-01-28	cif/ Adding structures of 7118659, 7118660 via cif-deposit CGI script.	7118659.cif