Crystallography Open Database

Information card for entry 7228049

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Structure parameters

Formula	C38 H45 N5 O6 Zn
Calculated formula	C38 H45 N5 O6 Zn
SMILES	[Zn]123(Oc4c(C=[N]2c2c([N]3=Cc3c5ccccc5ccc3O1)cc(N(=O)=O)cc2)cc(cc4C(C)(C)C)C(C)(C)C)[O]=CN(C)C.N(C=O)(C)C
Title of publication	Red-shift in fluorescence emission of D–A type asymmetrical Zn(ii) complexes by extending the π–π stacking interaction
Authors of publication	Wang, Wen-Jie; Hao, Liang; Chen, Chao-Yuan; Qiu, Qi-Ming; Wang, Ke; Song, Jian-Biao; Li, Hui
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	33
Pages of publication	20488
a	9.0919 ± 0.0005 Å
b	11.467 ± 0.0006 Å
c	18.2129 ± 0.0009 Å
α	101.076 ± 0.002°
β	90.19 ± 0.002°
γ	96.853 ± 0.002°
Cell volume	1849.47 ± 0.17 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	0.0539
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228049.cif
195327	2017-04-11	cif/ Adding structures of 7228049, 7228050 via cif-deposit CGI script.	7228049.cif