Crystallography Open Database

Information card for entry 4332454

Preview

Coordinates	4332454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 K2 Mo N2 O7
Calculated formula	C36 H34 K2 Mo N2 O7
SMILES	[Mo]123(=O)(=O)Oc4c5cccc4Cc4cccc(c4O1)Cc1cccc(c1O3)Cc1cccc(c1O2)C5.[K+].[K+].N#CC.N#CC.O1CCCC1
Title of publication	Molybdocalixarene Structure Control via Rim Deprotonation. Synthesis, Characterization, and Crystal Structures of Calix[4]arene Mo(VI) Monooxo Complexes and Calix[4]arene Alkali Metal/Mo(VI) Dioxo Complexes
Authors of publication	Liu, Lihua; Zakharov, Lev N.; Golen, James A.; Rheingold, Arnold L.; Watson, William H.; Hanna, Tracy A.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	10
Pages of publication	4247 - 4260
a	12.5343 ± 0.0008 Å
b	20.9472 ± 0.0014 Å
c	25.084 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6586 ± 0.8 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 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	0.0733
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
179427 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/24.	4332454.cif
98325	2014-01-30	cif/ Adding structures of 4332453, 4332454, 4332455, 4332456, 4332457, 4332458, 4332459, 4332460, 4332461, 4332462 via cif-deposit CGI script.	4332454.cif