Crystallography Open Database

Information card for entry 4319433

4319432 << 4319433 >> 4319434

Preview

Coordinates	4319433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H21 Mo N3 O6
Calculated formula	C6 H21 Mo N3 O6
SMILES	[Mo]12(=O)(=O)(=O)[NH]3CC[NH]1CC[NH]2CC3.O.O.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	7.7224 ± 0.0002 Å
b	14.786 ± 0.0003 Å
c	10.7979 ± 0.0002 Å
α	90°
β	91.279 ± 0.0012°
γ	90°
Cell volume	1232.63 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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.	4319433.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319433.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319433.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' ) &	4319433.cif
16165	2011-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4319433 via cif-deposit CGI script.	4319433.cif