Crystallography Open Database

Information card for entry 1518911

Preview

Coordinates	1518911.cif
External links	PubChem

Structure parameters

Formula	C36 H32 N6 O16 W3
Calculated formula	C36 H32 N6 O16 W3
SMILES	[W]12345([W]678([W]91([O]26)(OC(=O)C(=O)O9)(O4)(O8)[n]1ccccc1)(OC(=O)C(=O)O7)(O5)[n]1ccccc1)(OC(=O)C(=O)O3)[n]1ccccc1.[nH+]1ccccc1.[nH+]1ccccc1.n1ccccc1
Title of publication	Solid state structures of dinuclear and trinuclear tungsten and molybdenum complexes with single metal-metal bonds
Authors of publication	Barbara Modec; Peter Bukovec
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	226 - 234
a	12.90455 ± 0.00009 Å
b	19.61987 ± 0.00016 Å
c	16.26954 ± 0.00013 Å
α	90°
β	102.499 ± 0.0007°
γ	90°
Cell volume	4021.59 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518911.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518911.cif
134492	2015-03-28	cif/ Adding structures of 1518911 via cif-deposit CGI script.	1518911.cif