Crystallography Open Database

Information card for entry 4082231

Preview

Coordinates	4082231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 B Mo N9 O7
Calculated formula	C36 H38 B Mo N9 O7
SMILES	[Mo]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)(C#[O])(C#[O])[CH]1=[CH]3[C@H](N(C(=O)OCc2ccccc2)CC41)C[C@@H](O)Cn1c(=O)c2c(nc1)cccc2.OC.[Mo]1234([n]5n(ccc5)[BH](n5[n]1ccc5)n1[n]2ccc1)(C#[O])(C#[O])[CH]1=[CH]3[C@@H](N(C(=O)OCc2ccccc2)CC41)C[C@H](O)Cn1c(=O)c2c(nc1)cccc2.OC
Title of publication	Regio- and Stereospecific Uncatalyzed Reactions of Electron-Rich Arenes and Olefins at Organomolybdenum Enantiomeric Scaffolds
Authors of publication	Chen, Wenyong; Sana, Kasinath; Jiang, Yi; Meyer, Esmerelda V. S.; Lapp, Stacey; Galinski, Mary R.; Liebeskind, Lanny S.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7594
a	7.7695 ± 0.0012 Å
b	10.6902 ± 0.0016 Å
c	22.339 ± 0.003 Å
α	89.222 ± 0.002°
β	81.538 ± 0.002°
γ	82.824 ± 0.002°
Cell volume	1820.8 ± 0.5 Å³
Cell temperature	173.2 ± 0.2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
178711 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22.	4082231.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 {}'	4082231.cif
92247	2014-01-12	cif/ Adding structures of 4082230, 4082231, 4082232 via cif-deposit CGI script.	4082231.cif