Crystallography Open Database

Information card for entry 1571107

Preview

Coordinates	1571107.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	μ-oxo-bis(phthalocyaninatogallium(III)
Formula	C64 H32 Ga2 N16 O
Calculated formula	C64 H32 Ga2 N16 O
SMILES	O([Ga]123[n]4c5=Nc6n3c(N=c3[n]2c(N=c2[n]1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)[Ga]123[n]4c5=Nc6n3c(N=c3[n]2c(N=c2[n]1c(=Nc4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61
Title of publication	Crystal and Molecular Structures of Two Phthalocyanines, Chloro(phthalocyaninato)gallium(III) (ClGaPc) and µ-Oxobis(phthalocyaninato)gallium(III) (PcGaOGaPc)
Authors of publication	Zugenmaier, Peter
Journal of publication	Crystals
Year of publication	2024
Journal volume	14
Journal issue	2
Pages of publication	182
a	7.848 ± 0.002 Å
b	12.529 ± 0.003 Å
c	12.72 ± 0.003 Å
α	91.03 ± 0.02°
β	94.94 ± 0.02°
γ	89.98 ± 0.02°
Cell volume	1245.9 ± 0.5 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1571107.cif
290294	2024-03-05	cif/ Adding structures of 1571107 via cif-deposit CGI script.	1571107.cif