Crystallography Open Database

Information card for entry 7154960

Preview

Coordinates	7154960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.95 H54.95 Cl5.85 Cu N6
Calculated formula	C56 H54 Cl3 Cu N6
Title of publication	Extending the corrole ring conjugation: preparation of β,β'-fused 2,3-[1',2'-b]pyrazinocorroles.
Authors of publication	Berionni Berna, Beatrice; Nardis, Sara; Mandoj, Federica; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	10
Pages of publication	2891 - 2897
a	14.7796 ± 0.0008 Å
b	31.6279 ± 0.0017 Å
c	11.1541 ± 0.0005 Å
α	90°
β	91.878 ± 0.003°
γ	90°
Cell volume	5211.2 ± 0.5 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
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	0.1215
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2453
Weighted residual factors for all reflections included in the refinement	0.2624
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
177912 (current)	2016-03-05	cif/ Updating files of 7154960, 7154961, 7154962 Original log message: Adding full bibliography for 7154960--7154962.cif.	7154960.cif
176222	2016-02-05	cif/ Adding structures of 7154960, 7154961, 7154962 via cif-deposit CGI script.	7154960.cif