Crystallography Open Database

Information card for entry 1509134

Preview

Coordinates	1509134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 B11 Cl11 O
Calculated formula	C22 H40 B11 Cl11 O
SMILES	[CH]1234[B]567([B]891([B]1%102([B]2%113([B]345([B]456([B]678([B]791([B]1%102([B]%1134([B]5671Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C1CC2(CCC3(CCC1([O+]23)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Extreme oxatriquinanes and a record C-O bond length.
Authors of publication	Gunbas, Gorkem; Hafezi, Nema; Sheppard, William L; Olmstead, Marilyn M; Stoyanova, Irini V; Tham, Fook S; Meyer, Matthew P; Mascal, Mark
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	12
Pages of publication	1018 - 1023
a	9.4366 ± 0.0003 Å
b	13.2814 ± 0.0004 Å
c	14.9075 ± 0.0004 Å
α	92.8458 ± 0.0004°
β	90.6035 ± 0.0004°
γ	96.3976 ± 0.0004°
Cell volume	1854.21 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0226
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0542
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1509134.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 {}'	1509134.cif
80940	2013-04-11	cif/ Adding structures of 1509134 via cif-deposit CGI script.	1509134.cif