Crystallography Open Database

Information card for entry 7055685

Preview

Coordinates	7055685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H44 Mo3 N O9 P3 S10
Calculated formula	C26 H44 Mo3 N O9 P3 S10
SMILES	[Mo]1234([S]5[Mo]6(S1)(S[Mo]15(S2)([S]=P(S1)(OCC)OCC)[n]1ccccc1)([S]=P(S6)(OCC)OCC)[O]=C(O4)[C@@H](O)Cc1ccccc1)[S]=P(S3)(OCC)OCC
Title of publication	Synthesis, structure and NMR studies of trinuclear Mo3S4clusters coordinated with dithiophosphate and chiral carboxylate ligands
Authors of publication	Gushchin, Artem L.; Hernandez-Molina, Rita; Anyushin, Alexander V.; Gallyamov, Marsel R.; Gonzalez-Platas, Javier; Moroz, Nikolay K.; Sokolov, Maxim N.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	9
Pages of publication	7612
a	12.615 ± 0.00014 Å
b	15.8462 ± 0.0002 Å
c	22.5039 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4498.53 ± 0.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186455 (current)	2016-09-10	cif/ Updating files of 7055684, 7055685 Original log message: Adding full bibliography for 7055684--7055685.cif.	7055685.cif
184336	2016-07-09	cif/ Adding structures of 7055684, 7055685 via cif-deposit CGI script.	7055685.cif