Crystallography Open Database

Information card for entry 2021248

2021247 << 2021248 >> 2021249

Preview

Coordinates	2021248.cif
Original IUCr paper	HTML

Structure parameters

Formula	C88 H147 Mn Mo6 N6 O24
Calculated formula	C88 H147 Mn Mo6 N6 O24
SMILES	C1[O]23[Mo]45(=O)(O[Mo]67(=O)(O[Mo]89([O]%106CC1(C[O]16[Mn]%11%122%10[O]29CC(C[O]9%12[Mo]6(O[Mo]12(=O)(=O)O8)(=O)(O[Mo]39(O4)(=O)=O)=O)(C[O]57%11)NCc1c2ccccc2cc2ccccc12)NCc1c2ccccc2cc2ccccc12)(=O)=O)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC
Title of publication	Synthesis, structural characterization and fluorescence enhancement of chromophore-modified polyoxometalates
Authors of publication	Fura, Gizaw D.; Long, Yong; Yan, Jun; Chen, Wei; Lin, Chang-Gen; Song, Yu-Fei
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
a	15.2871 ± 0.0002 Å
b	25.654 ± 0.0003 Å
c	24.9018 ± 0.0004 Å
α	90°
β	90.321 ± 0.001°
γ	90°
Cell volume	9765.7 ± 0.2 Å³
Cell temperature	149 ± 2 K
Ambient diffraction temperature	149 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	0.616
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
211488 (current)	2018-10-17	cif/ hkl/ Adding structures of 2021248, 2021249, 2021250 via cif-deposit CGI script.	2021248.cif