Crystallography Open Database

Information card for entry 4315354

Preview

Coordinates	4315354.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C30 H35 F Mn N6 O3
Calculated formula	C30 H35 F Mn N6 O3
SMILES	[Mn]12345[N](CC(=O)N1c1ccc(cc1)F)(Cc1[n]2c(NC(=[O]4)C(C)(C)C)ccc1)Cc1[n]3c(N=C(O5)C(C)(C)C)ccc1
Title of publication	Role of the Secondary Coordination Sphere in Metal-Mediated Dioxygen Activation
Authors of publication	Ryan L. Shook; A. S. Borovik
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3646 - 3660
a	10.9934 ± 0.0005 Å
b	21.7362 ± 0.001 Å
c	12.5168 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2990.9 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4315354.cif
179233	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 4/31/53.	4315354.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4315354.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315354.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315354.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' ) &	4315354.cif
8509	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315354 via cif-deposit CGI script.	4315354.cif