Crystallography Open Database

Information card for entry 7218953

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Structure parameters

Formula	C49 H44 N6 O6 Zn2
Calculated formula	C49 H44 N6 O6 Zn2
SMILES	c1ccc2cccc3c2[n]1[Zn]12([N]3=Cc3cc(cc(c3O1)C)C)[O]=C(C)O[Zn]13([n]4cccc5cccc(c45)[N]1=Cc1cc(cc(c1O3)C)C)[O]2C(=O)C.c1ccc2cccc(c2n1)N
Title of publication	Photophysical Property vs Medium: Mononuclear, Dinuclear and Trinuclear Zn(II) Complexes
Authors of publication	Hens, Amar; Rajak, Kajal Krishna
Journal of publication	RSC Adv.
Year of publication	2014
a	8.2626 ± 0.0002 Å
b	14.5639 ± 0.0003 Å
c	18.9918 ± 0.0004 Å
α	75.372 ± 0.001°
β	77.58 ± 0.001°
γ	84.01 ± 0.001°
Cell volume	2156.53 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0749
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218953.cif
180520	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/89.	7218953.cif
128001	2014-11-29	cif/ Adding structures of 7218953, 7218954 via cif-deposit CGI script.	7218953.cif