Crystallography Open Database

Information card for entry 4508761

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Structure parameters

Formula	C12 H30 Mo5 N4 O27 P2
Calculated formula	C12 H30 Mo5 N4 O27 P2
SMILES	c1(cccc(c1)[NH3+])[NH3+].O=[Mo]123(=O)O[Mo]45(=O)(=O)O[Mo]67([O]8P(=[O]4)(O)[O]1[Mo]1(=O)(O2)([O](P(=[O]7)([O]35)O)[Mo]8(=O)(=O)(O6)O1)=O)(=O)=O.O.O.c1(cc(ccc1)[NH3+])[NH3+].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	12.3467 ± 0.0017 Å
b	18.251 ± 0.002 Å
c	15.975 ± 0.002 Å
α	90°
β	111.794 ± 0.002°
γ	90°
Cell volume	3342.5 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0401
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	4508761.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508761.cif
96910	2014-01-29	cif/ Adding structures of 4508760, 4508761, 4508762 via cif-deposit CGI script.	4508761.cif