Crystallography Open Database

Information card for entry 4319434

4319433 << 4319434 >> 4319435

Preview

Coordinates	4319434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H21 Mo N3 O5
Calculated formula	C8 H21 Mo N3 O5
SMILES	[Mo]12(=O)(=O)(=O)[N]3(CC[NH]1CC[NH]2CC3)CCO.O
Title of publication	N-Monofunctionalized 1,4,7-Triazacyclononane Macrocycles as Building Blocks in Inorganic Crystal Engineering
Authors of publication	Patrick C. McGowan; Thomas J. Podesta; Mark Thornton-Pett
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	1445 - 1453
a	7.4714 ± 0.0002 Å
b	12.5388 ± 0.0003 Å
c	13.0858 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1225.91 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
179274 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/94.	4319434.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319434.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319434.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319434.cif
16166	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319434 via cif-deposit CGI script.	4319434.cif