Crystallography Open Database

Information card for entry 4508760

Preview

Coordinates	4508760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H70 Mo20 N14 O113 P8
Calculated formula	C42 H70 Mo20 N14 O113 P8
SMILES	c1(ccc(cc1)[NH3+])[NH3+].c1(ccc([NH3+])cc1)[NH3+].[NH3+]c1ccc([NH3+])cc1.[O]=[Mo]123(=O)O[Mo]45([O]2P2(=O)[O]6[Mo]78(O[Mo]6(O4)([O]5P(=O)(O1)[O]8[Mo](O3)(=O)(=O)(O2)O7)(=O)=O)(=O)=O)(=O)=O.P12(=O)[O]3[Mo]45(O[Mo]63([O]3[Mo](O6)(O1)(=O)(=O)O[Mo]16(=O)(=O)[O]2[Mo](O6)(=O)(=O)([O]4P3(=O)O1)O5)(=O)=O)(=O)=O.c1c([NH3+])ccc([NH3+])c1.O.O.O.O.O.O.O.O.O.O.O.c1(ccc(cc1)[NH3+])[NH3+].c1(ccc([NH3+])cc1)[NH3+].[NH3+]c1ccc([NH3+])cc1.O[Mo]123(=O)O[Mo]45([O]2P2(=O)[O]6[Mo]78(O[Mo]6(O4)([O]5P(=O)(O1)[O]8[Mo](O3)(=O)(=O)(O2)O7)(=O)=O)(=O)=O)(=O)=O.P12(=O)[O]3[Mo]45(O[Mo]63(O[Mo]37([O]6P(=O)(O4)[O]4[Mo](O5)(=O)(=O)(O1)O[Mo]4(=O)(=O)([O]23)O7)(=O)=O)(=O)=O)(=O)=O.O.O.O.O.O.O.O.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	12.8483 ± 0.0009 Å
b	13.6336 ± 0.001 Å
c	19.7751 ± 0.0014 Å
α	106.23 ± 0.001°
β	96.082 ± 0.001°
γ	99.37 ± 0.001°
Cell volume	3239.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179623 (current)	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.	4508760.cif
96910	2014-01-29	cif/ Adding structures of 4508760, 4508761, 4508762 via cif-deposit CGI script.	4508760.cif