Crystallography Open Database

Information card for entry 4508762

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Structure parameters

Formula	C18 H36 Mo5 N6 O26 P2
Calculated formula	C18 H36 Mo5 N6 O26 P2
SMILES	[Mo]123(=O)([O]4[Mo]5(O[Mo]67([O]8[Mo]9([O]([Mo]([O]1P8(=[O]5)O)(O2)(=O)(=O)O9)P4(=O)O7)(=O)(=O)O6)(=O)=O)(O3)(=O)=O)=O.Nc1c([NH3+])cccc1.[NH3+]c1ccccc1[NH3+].[NH3+]c1c([NH3+])cccc1.O.O.O
Title of publication	Role of Hydrogen-Bonded Interactions in the Crystal Packing of Phenylenediammonium Phosphomolybdates
Authors of publication	Upreti, Shailesh; Ramanan, A.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	2066
a	14.9375 ± 0.0015 Å
b	7.8764 ± 0.0008 Å
c	31.028 ± 0.003 Å
α	90°
β	100.423 ± 0.002°
γ	90°
Cell volume	3590.3 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0361
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508762.cif
179623	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87.	4508762.cif
96910	2014-01-29	cif/ Adding structures of 4508760, 4508761, 4508762 via cif-deposit CGI script.	4508762.cif