Crystallography Open Database

Information card for entry 4123567

Preview

Coordinates	4123567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H178 Mo18 N9 Na O67 P4 S2
Calculated formula	C112 H178 Mo18 N9 Na O67 P4 S2
SMILES	[Mo]1234(O[Mo]567(O[Mo]89%10(O[Mo]%11%12%13(=O)[O]%14[Mo]%15%16(=O)([O]%17[Mo]%18%19(O[Mo]%20(O6)([O]%11%19S(=[O]58)[O]5[Mo]68(O[Mo]%11%19%21(O[Mo]%22%23(=O)([O]=P(c%24ccccc%24)(O%21)[O]%21[Mo]%24([O]%25[Mo]%26([O](P%14(=[O]9)c9ccccc9)[Na]%21%25([O]%26P%17(=[O]6)c6ccccc6)[O]%24P6(c9ccccc9)=[O][Mo](O3)(O%10)(=O)O[Mo](O[Mo](O4)(O[Mo](O2)(O[Mo]5(=O)(O7)(O8)O%20)(O%11)=O)(O%22)=O)(O6)(=O)O%23)(O%15)(=O)=O)(O[Mo](=O)=O)(=O)=O)[O]=S(O1)O%19)=O)(=O)O%18)(O%12)=O)(=O)[O]%13%16)=O)=O)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(#N)C.C(#N)C.C(#N)C.C(#N)C
Title of publication	Investigating the formation of "molybdenum blues" with gel electrophoresis and mass spectrometry.
Authors of publication	Nakamura, Ippei; Miras, Haralampos N.; Fujiwara, Aya; Fujibayashi, Masaru; Song, Yu-Fei; Cronin, Leroy; Tsunashima, Ryo
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	20
Pages of publication	6524 - 6530
a	33.2 ± 0.02 Å
b	17.635 ± 0.01 Å
c	32.189 ± 0.02 Å
α	90 ± 0.0014°
β	115.319 ± 0.0018°
γ	90 ± 0.0014°
Cell volume	17036 ± 18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1403
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2164
Weighted residual factors for all reflections included in the refinement	0.2571
Goodness-of-fit parameter for all reflections included in the refinement	0.883
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183806 (current)	2016-06-20	cif/4-7: Fixing some wrong Z values.	4123567.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4123567.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123567.cif
138219	2015-06-05	cif/ Updating files of 4123567, 4123568 Original log message: Adding full bibliography for 4123567--4123568.cif.	4123567.cif
136267	2015-05-13	cif/ Adding structures of 4123567 via cif-deposit CGI script.	4123567.cif