Crystallography Open Database

Information card for entry 7213184

Preview

Coordinates	7213184.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	beta-CD/4,7-dimethylcoumarin heptadecahydrate
Formula	C53 H114 O54
Calculated formula	C53 H59 O54
Title of publication	Chemical insight from crystallographic disorder-structural studies of supramolecular photochemical systems. Part 2. The β-cyclodextrin‒4,7-dimethylcoumarin inclusion complex: a new β-cyclodextrin dimer packing type, unanticipated photoproduct formation, and an examination of guest influence on β-CD dimer packing
Authors of publication	Brett, Tom J.; Alexander, Jennifer M.; Stezowski, John J.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2000
Journal issue	6
Pages of publication	1095
a	19.513 ± 0.004 Å
b	24.024 ± 0.005 Å
c	16.414 ± 0.003 Å
α	90°
β	104.49 ± 0.03°
γ	90°
Cell volume	7450 ± 3 Å³
Cell temperature	13 ± 2 K
Ambient diffraction temperature	13 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2027
Weighted residual factors for all reflections included in the refinement	0.2063
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180462 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/31.	7213184.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7213184.cif
95859	2014-01-28	cif/ Adding structures of 7213184, 7213185 via cif-deposit CGI script.	7213184.cif