Crystallography Open Database

Information card for entry 1507130

Preview

Coordinates	1507130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 B2 Cu F8 N7 O2
Calculated formula	C39 H38 B2 Cu F8 N7 O2
SMILES	[Cu]1234([OH]C)[n]5c6c7n(c5c5ccccc5[N]51Cc1cccc8n(c([n]2c18)c1ccccc1[N]3(Cc6ccc7)Cc1[n]4c(ccc1)C5)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC
Title of publication	Synthesis and metalation of a chiral, pyridine-strapped, cyclic bis(benzimidazole) ligand.
Authors of publication	Fekner, Tomasz; Gallucci, Judith; Chan, Michael K.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	6
Pages of publication	989 - 992
a	11.595 ± 0.001 Å
b	16.922 ± 0.002 Å
c	19.919 ± 0.003 Å
α	90°
β	106.12 ± 0.01°
γ	90°
Cell volume	3754.7 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0667
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for all reflections	0.1367
Weighted residual factors for significantly intense reflections	0.1252
Goodness-of-fit parameter for all reflections	1.026
Goodness-of-fit parameter for significantly intense reflections	1.045
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.	1507130.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	1507130.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507130.cif
51701	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507130 via cif-deposit CGI script.	1507130.cif