Crystallography Open Database

Information card for entry 7154962

Preview

Coordinates	7154962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.39 H59.56 Cl3 Cu N6 O1.39
Calculated formula	C64 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	12.7135 ± 0.0005 Å
b	15.8594 ± 0.0006 Å
c	15.8605 ± 0.0006 Å
α	115.779 ± 0.002°
β	95.558 ± 0.002°
γ	104.159 ± 0.002°
Cell volume	2715.49 ± 0.19 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 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	0.0823
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
177912 (current)	2016-03-05	cif/ Updating files of 7154960, 7154961, 7154962 Original log message: Adding full bibliography for 7154960--7154962.cif.	7154962.cif
176222	2016-02-05	cif/ Adding structures of 7154960, 7154961, 7154962 via cif-deposit CGI script.	7154962.cif