Crystallography Open Database

Information card for entry 2205193

2205192 << 2205193 >> 2205194

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Structure parameters

Chemical name	bis(butane-1,4-diammonium) bis(hydrogenphosphato)pentamolybdate monohydrate,
Formula	C8 H32 Mo5 N4 O24 P2
Calculated formula	C8 H32 Mo5 N4 O24 P2
SMILES	[Mo]123(=O)(=O)O[Mo]45([O]3P3(=[O][Mo]6(O5)(=O)(=O)[O]5[Mo]7(O6)(=O)(=O)[O]3[Mo](O1)([O]2P5(=[O]4)O)(O7)(=O)=O)O)(=O)=O.[NH3+]CCCC[NH3+].[NH3+]CCCC[NH3+].O
Title of publication	Butane-1,4-diammonium diphosphopentamolybdate: a new inorganic–organic hybrid solid
Authors of publication	Shailesh Upreti; A. Ramanan
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	3
Pages of publication	m414 - m416
a	19.4776 ± 0.0016 Å
b	14.0453 ± 0.0011 Å
c	21.1035 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5773.3 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.283
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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