Crystallography Open Database

Information card for entry 7110874

Preview

Coordinates	7110874.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C182 H218 N10 O12
Calculated formula	C182 H218 N10 O12
SMILES	n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.Oc1c2cc(cc1Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(C2)cc(c1)C(C)(C)C)C(C)(C)C.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Using a large calixarene as a polyalkoxide ligand: tert-butylcalix[12]arene and its complex with the uranyl cation
Authors of publication	Leverd, Pascal C.; Nierlich, Martine; Dumazet-Bonnamour, Isabelle; Lamartine, Roger
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	6
Pages of publication	493
a	12.232 ± 0.002 Å
b	16.072 ± 0.003 Å
c	20.841 ± 0.004 Å
α	98.25 ± 0.03°
β	103.53 ± 0.03°
γ	91.77 ± 0.03°
Cell volume	3933.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3481
Residual factor for significantly intense reflections	0.1212
Weighted residual factors for all reflections	0.3373
Weighted residual factors for significantly intense reflections	0.2145
Goodness-of-fit parameter for all reflections	0.989
Goodness-of-fit parameter for significantly intense reflections	1.194
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110874.cif
180222	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110874.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.	7110874.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 {}'	7110874.cif
95988	2014-01-28	cif/ Adding structures of 7110874, 7110875 via cif-deposit CGI script.	7110874.cif