Crystallography Open Database

Information card for entry 4322252

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Structure parameters

Formula	C15 H63 N3 O18 W
Calculated formula	C15 H63 N3 O18 W
Title of publication	Oxidations of (R3tach)M(CO)3 Complexes [M = Cr, Mo, W; R3tach = 1,3,5-Trialkyl-1,3,5-triazacyclohexane (R =t-Bu, Bn)]. Crystal Structures of (t-Bu3tach)MO3.15H2O (M = Mo, W)
Authors of publication	Murray V. Baker; Michael R. North; Brian W. Skelton; Allan H. White
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4515 - 4521
a	21.011 ± 0.003 Å
b	21.011 ± 0.003 Å
c	13.39 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5119.2 ± 1.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.022
Weighted residual factors for all reflections	0.019
Weighted residual factors for significantly intense reflections	0.019
Goodness-of-fit parameter for all reflections	2.916
Goodness-of-fit parameter for significantly intense reflections	3.541
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4322252.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4322252.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322252.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322252.cif
20523	2011-06-11	../uploads/cif-deposit/cod/cif Adding structures of 4322252 via cif-deposit CGI script.	4322252.cif