Crystallography Open Database

Information card for entry 3500042

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Structure parameters

Chemical name	Tris(phenanthroline)zinc dimethylazaxanthinate heptahydrate
Formula	C48 H50 N16 O11 Zn
Calculated formula	C48 H50 N16 O11 Zn
Title of publication	Tris(phenanthroline)zinc dimethylazaxanthinate heptahydrate
Authors of publication	Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M.
Journal of publication	Personal communication to COD
Year of publication	2016
a	13.8436 ± 0.001 Å
b	13.9166 ± 0.001 Å
c	15.0218 ± 0.0011 Å
α	105.968 ± 0.001°
β	99.884 ± 0.001°
γ	113.157 ± 0.001°
Cell volume	2426.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0548
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500042.cif 3500042.hkl
188514	2016-11-16	cif/3/50/00 Marking attached hydrogen atoms in entries 3500005, 3500010, 3500013, 3500042.	3500042.cif 3500042.hkl
188451	2016-11-15	cif/ hkl/ Adding structures of 3500042 via cif-deposit CGI script.	3500042.cif 3500042.hkl