Crystallography Open Database

Information card for entry 4332612

Preview

Coordinates	4332612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H34 Mo8 N4 O27
Calculated formula	C14 H34 Mo8 N4 O27
SMILES	C1C([NH3+])C2CC[NH+]1CC2.O=[Mo]123(=O)O[Mo]45([O]671[Mo]189(O[Mo]%10%11(=O)(=O)O[Mo]%12([O]41)([O]18%11[Mo]4(O%10)([O]([Mo]6(O3)(=O)(=O)[O]94)[Mo]71(O2)([O]5%12)=O)(=O)=O)(=O)=O)=O)(=O)=O.O.C1C(C2CC[NH+]1CC2)[NH3+]
Title of publication	Directed Synthesis of Noncentrosymmetric Molybdates Using Composition Space Analysis
Authors of publication	Veltman, Thomas R.; Stover, Adam K.; Narducci Sarjeant, Amy; Ok, Kang Min; Halasyamani, P. Shiv; Norquist, Alexander J.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5529 - 5537
a	12.7611 ± 0.0008 Å
b	16.2554 ± 0.0012 Å
c	15.6322 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3242.7 ± 0.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.021
Weighted residual factors for all reflections	0.044
Weighted residual factors for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.0426
Goodness-of-fit parameter for all reflections included in the refinement	0.8332
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4332612.cif
98428	2014-01-30	cif/ Adding structures of 4332611, 4332612, 4332613, 4332614, 4332615 via cif-deposit CGI script.	4332612.cif